# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_eric339_sq_tw
_database_code_depnum_ccdc_archive 'CCDC 1998863'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record
;
2020-04-24 deposited with the CCDC. 2020-06-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_eric339_sq_tw
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.45 Report
RESPONSE: Despite refining as twinned data with twin law (1 1 0),
additional unaccounted twinning cannot be discounted.
;
_vrf_PLAT341_eric339_sq_tw
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0229 Ang.
RESPONSE: Low resolution data yield low precision structures.
;
# end Validation Reply Form
_audit_creation_method SHELXL-2018/3
_shelx_SHELXL_version_number 2018/3
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C76 H44 Cu4 N4 O17'
_chemical_formula_weight 1539.31
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system tetragonal
_space_group_IT_number 87
_space_group_name_H-M_alt 'I 4/m'
_space_group_name_Hall '-I 4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
_cell_length_a 12.121(4)
_cell_length_b 12.121(4)
_cell_length_c 23.730(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3487(2)
_cell_formula_units_Z 2
_cell_measurement_temperature 150(2)
_cell_measurement_reflns_used 201
_cell_measurement_theta_min 40.44
_cell_measurement_theta_max 65.04
_exptl_crystal_description block
_exptl_crystal_colour blue
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.466
_exptl_crystal_F_000 1560
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.077
_exptl_crystal_size_mid 0.057
_exptl_crystal_size_min 0.050
_exptl_absorpt_coefficient_mu 1.985
_shelx_estimated_absorpt_T_min 0.862
_shelx_estimated_absorpt_T_max 0.907
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.6155
_exptl_absorpt_correction_T_max 0.7526
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 150(2)
_diffrn_radiation_wavelength 1.54178
_diffrn_radiation_type CuK\a
_diffrn_source ?
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number 1519
_diffrn_reflns_av_unetI/netI 0.0523
_diffrn_reflns_av_R_equivalents 0.1184
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_theta_min 3.725
_diffrn_reflns_theta_max 65.037
_diffrn_reflns_theta_full 65.037
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total 1519
_reflns_number_gt 1098
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences. Completness statistics refer to single and
composite reflections containing twin component 1 only.
;
_computing_data_collection 'Bruker APEX2'
_computing_cell_refinement 'Bruker SAINT'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details 'Refined as a 2-component twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary iterative
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 1519
_refine_ls_number_parameters 124
_refine_ls_number_restraints 90
_refine_ls_R_factor_all 0.1854
_refine_ls_R_factor_gt 0.1521
_refine_ls_wR_factor_ref 0.4514
_refine_ls_wR_factor_gt 0.4101
_refine_ls_goodness_of_fit_ref 1.792
_refine_ls_restrained_S_all 1.754
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.500000 0.29627(12) 0.0417(12) Uani 1 4 d S TU P A .
Cu2 Cu 0.500000 0.500000 0.40525(11) 0.0355(11) Uani 1 4 d S TU P . .
O1 O 0.3616(8) 0.4193(8) 0.3062(3) 0.053(2) Uani 1 1 d . U . . .
O2 O 0.3485(8) 0.4473(8) 0.3998(3) 0.051(2) Uani 1 1 d . U . . .
O3 O 0.528(4) 0.528(4) 0.500000 0.07(3) Uani 0.25 2 d S T P A 1
N1 N 0.0050(16) 0.343(2) 0.500000 0.077(5) Uani 1 2 d S TU P . .
C1 C 0.3105(12) 0.4153(12) 0.3518(5) 0.054(3) Uani 1 1 d . U . . .
C2 C 0.1943(12) 0.3695(14) 0.3520(5) 0.057(3) Uani 1 1 d . U . . .
C3 C 0.1517(14) 0.3274(16) 0.3029(6) 0.070(4) Uani 1 1 d . U . . .
H3 H 0.196285 0.325097 0.269962 0.084 Uiso 1 1 calc R U . . .
C4 C 0.0453(15) 0.2887(18) 0.3009(6) 0.085(5) Uani 1 1 d . U . . .
H4 H 0.016277 0.257585 0.267301 0.102 Uiso 1 1 calc R U . . .
C5 C -0.0174(19) 0.296(2) 0.3483(6) 0.096(5) Uani 1 1 d . U . . .
H5 H -0.091376 0.270351 0.346051 0.115 Uiso 1 1 calc R U . . .
C6 C 0.0169(17) 0.337(2) 0.3986(7) 0.088(5) Uani 1 1 d . U . . .
C7 C 0.1331(13) 0.3755(16) 0.4007(6) 0.065(4) Uani 1 1 d . U . . .
H7 H 0.164163 0.403431 0.434572 0.078 Uiso 1 1 calc R U . . .
C8 C -0.0475(15) 0.341(2) 0.4515(7) 0.086(5) Uani 1 1 d . U . . .
C9 C -0.1676(15) 0.343(2) 0.4508(7) 0.102(6) Uani 1 1 d . U . . .
H9 H -0.206772 0.343813 0.416091 0.123 Uiso 1 1 calc R U . . .
C10 C -0.222(2) 0.344(3) 0.500000 0.107(8) Uani 1 2 d S TU P . .
H10 H -0.300388 0.345590 0.500000 0.128 Uiso 1 2 calc R U P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0526(15) 0.0526(15) 0.0199(17) 0.000 0.000 0.000
Cu2 0.0437(14) 0.0437(14) 0.0192(16) 0.000 0.000 0.000
O1 0.066(6) 0.068(6) 0.026(4) -0.001(4) -0.005(4) -0.003(4)
O2 0.065(6) 0.060(5) 0.029(4) -0.003(4) -0.005(4) -0.001(4)
O3 0.07(5) 0.13(10) 0.018(15) 0.000 0.000 0.00(3)
N1 0.047(9) 0.132(14) 0.051(9) 0.000 0.000 -0.015(10)
C1 0.061(7) 0.065(7) 0.035(6) -0.002(5) -0.016(5) -0.006(6)
C2 0.055(7) 0.084(8) 0.031(5) 0.000(5) -0.009(5) -0.014(6)
C3 0.066(8) 0.110(11) 0.034(7) 0.000(7) -0.007(6) -0.016(8)
C4 0.072(9) 0.137(12) 0.046(8) -0.008(8) -0.016(7) -0.024(9)
C5 0.083(10) 0.156(13) 0.049(8) -0.014(9) -0.024(7) -0.019(10)
C6 0.075(9) 0.135(11) 0.054(7) -0.005(8) -0.014(7) -0.019(9)
C7 0.060(8) 0.095(10) 0.041(7) 0.001(6) -0.012(6) -0.015(7)
C8 0.060(8) 0.148(12) 0.050(7) 0.002(8) 0.000(6) -0.011(8)
C9 0.057(9) 0.184(16) 0.066(10) -0.006(9) -0.020(7) -0.025(10)
C10 0.057(12) 0.20(2) 0.060(12) 0.000 0.000 -0.042(14)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.956(10) 2_665 ?
Cu1 O1 1.956(10) . ?
Cu1 O1 1.956(10) 4_565 ?
Cu1 O1 1.956(10) 3_655 ?
Cu1 Cu2 2.586(4) . ?
Cu2 O2 1.949(10) . ?
Cu2 O2 1.949(10) 2_665 ?
Cu2 O2 1.949(10) 3_655 ?
Cu2 O2 1.949(10) 4_565 ?
Cu2 O3 2.300(16) . ?
Cu2 O3 2.300(16) 11_566 ?
Cu2 O3 2.300(16) 3_655 ?
Cu2 O3 2.300(16) 9_666 ?
O1 C1 1.249(16) . ?
O2 C1 1.287(15) . ?
O3 O3 0.68(10) 11_566 ?
O3 O3 0.68(10) 3_655 ?
O3 O3 0.96(15) 9_666 ?
N1 C8 1.316(19) . ?
N1 C8 1.316(19) 10_556 ?
C1 C2 1.51(2) . ?
C2 C7 1.37(2) . ?
C2 C3 1.373(18) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.36(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.48(2) . ?
C6 C7 1.49(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.46(2) . ?
C9 C10 1.34(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 166.2(5) 2_665 . ?
O1 Cu1 O1 89.17(6) 2_665 4_565 ?
O1 Cu1 O1 89.17(6) . 4_565 ?
O1 Cu1 O1 89.17(6) 2_665 3_655 ?
O1 Cu1 O1 89.17(6) . 3_655 ?
O1 Cu1 O1 166.2(5) 4_565 3_655 ?
O1 Cu1 Cu2 83.1(2) 2_665 . ?
O1 Cu1 Cu2 83.1(2) . . ?
O1 Cu1 Cu2 83.1(2) 4_565 . ?
O1 Cu1 Cu2 83.1(2) 3_655 . ?
O2 Cu2 O2 172.4(5) . 2_665 ?
O2 Cu2 O2 89.75(3) . 3_655 ?
O2 Cu2 O2 89.75(3) 2_665 3_655 ?
O2 Cu2 O2 89.75(3) . 4_565 ?
O2 Cu2 O2 89.75(3) 2_665 4_565 ?
O2 Cu2 O2 172.4(5) 3_655 4_565 ?
O2 Cu2 O3 104.7(16) . . ?
O2 Cu2 O3 82.9(16) 2_665 . ?
O2 Cu2 O3 99.0(8) 3_655 . ?
O2 Cu2 O3 88.5(8) 4_565 . ?
O2 Cu2 O3 99.0(8) . 11_566 ?
O2 Cu2 O3 88.5(8) 2_665 11_566 ?
O2 Cu2 O3 82.9(16) 3_655 11_566 ?
O2 Cu2 O3 104.7(16) 4_565 11_566 ?
O3 Cu2 O3 17(2) . 11_566 ?
O2 Cu2 O3 88.5(8) . 3_655 ?
O2 Cu2 O3 99.0(8) 2_665 3_655 ?
O2 Cu2 O3 104.7(16) 3_655 3_655 ?
O2 Cu2 O3 82.9(16) 4_565 3_655 ?
O3 Cu2 O3 17(2) . 3_655 ?
O3 Cu2 O3 24(4) 11_566 3_655 ?
O2 Cu2 O3 82.9(16) . 9_666 ?
O2 Cu2 O3 104.7(16) 2_665 9_666 ?
O2 Cu2 O3 88.5(8) 3_655 9_666 ?
O2 Cu2 O3 99.0(8) 4_565 9_666 ?
O3 Cu2 O3 24(4) . 9_666 ?
O3 Cu2 O3 17(2) 11_566 9_666 ?
O3 Cu2 O3 17(2) 3_655 9_666 ?
O2 Cu2 Cu1 86.2(2) . . ?
O2 Cu2 Cu1 86.2(2) 2_665 . ?
O2 Cu2 Cu1 86.2(2) 3_655 . ?
O2 Cu2 Cu1 86.2(2) 4_565 . ?
O3 Cu2 Cu1 167.9(18) . . ?
O3 Cu2 Cu1 167.9(18) 11_566 . ?
O3 Cu2 Cu1 167.9(18) 3_655 . ?
O3 Cu2 Cu1 167.9(18) 9_666 . ?
C1 O1 Cu1 123.3(9) . . ?
C1 O2 Cu2 119.6(9) . . ?
O3 O3 O3 90.0 11_566 3_655 ?
O3 O3 O3 45.000(19) 11_566 9_666 ?
O3 O3 O3 45.000(19) 3_655 9_666 ?
O3 O3 Cu2 81.5(12) 11_566 . ?
O3 O3 Cu2 81.5(12) 3_655 . ?
O3 O3 Cu2 77.9(18) 9_666 . ?
O3 O3 Cu2 81.5(12) 11_566 9_666 ?
O3 O3 Cu2 81.5(12) 3_655 9_666 ?
O3 O3 Cu2 77.9(18) 9_666 9_666 ?
Cu2 O3 Cu2 156(4) . 9_666 ?
C8 N1 C8 122(2) . 10_556 ?
O1 C1 O2 125.3(14) . . ?
O1 C1 C2 118.6(11) . . ?
O2 C1 C2 116.2(12) . . ?
C7 C2 C3 122.1(14) . . ?
C7 C2 C1 119.0(12) . . ?
C3 C2 C1 118.9(12) . . ?
C4 C3 C2 120.6(14) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 118.3(15) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C6 C5 C4 125.4(19) . . ?
C6 C5 H5 117.3 . . ?
C4 C5 H5 117.3 . . ?
C5 C6 C8 126.6(19) . . ?
C5 C6 C7 115.8(17) . . ?
C8 C6 C7 117.5(14) . . ?
C2 C7 C6 117.8(13) . . ?
C2 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
N1 C8 C9 119.5(16) . . ?
N1 C8 C6 119.3(17) . . ?
C9 C8 C6 121.2(15) . . ?
C10 C9 C8 118.8(18) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C9 121(3) 10_556 . ?
C9 C10 H10 119.4 10_556 . ?
C9 C10 H10 119.4 . . ?
_refine_diff_density_max 1.900
_refine_diff_density_min -1.553
_refine_diff_density_rms 0.297
_shelx_res_file
;
TITL eric339 in I4/m
eric339_sq_tw.res
created by SHELXL-2018/3 at 22:11:39 on 23-Apr-2020
REM Old TITL eric339 in I4/m
REM SHELXT solution in I4/m
REM R1 0.260, Rweak 0.042, Alpha 0.116, Orientation as input
REM Formula found by SHELXT: C70 Cu4 N9 O22
REM #####
CELL 1.54178 12.1214 12.1214 23.7304 90 90 90
ZERR 2 0.0035 0.0035 0.0057 0 0 0
LATT 2
SYMM -X,-Y,+Z
SYMM -Y,+X,+Z
SYMM +Y,-X,+Z
SFAC C H Cu N O
UNIT 152 88 8 8 34
SIMU 0.02 0.04 2
L.S. 20
PLAN 20
SIZE 0.05 0.057 0.077
TEMP -123.16
LIST 4
BOND $H
ABIN
FMAP 2
ACTA
REM
REM
REM
WGHT 0.200000
BASF 0.04229
FVAR 3.19425 0.52810
CU1 3 0.500000 0.500000 0.296273 10.25000 0.05263 0.05263 =
0.01985 0.00000 0.00000 0.00000
CU2 3 0.500000 0.500000 0.405246 10.25000 0.04369 0.04369 =
0.01921 0.00000 0.00000 0.00000
O1 5 0.361629 0.419345 0.306200 11.00000 0.06637 0.06776 =
0.02574 -0.00096 -0.00547 -0.00321
O2 5 0.348488 0.447333 0.399780 11.00000 0.06474 0.05981 =
0.02874 -0.00296 -0.00457 -0.00073
PART 1
O3 5 21.000000 21.000000 0.500000 10.12500 0.06835 0.13141 =
0.01782 0.00000 0.00000 -0.00214
PART 0
N1 4 0.004951 0.342665 0.500000 10.50000 0.04743 0.13220 =
0.05076 0.00000 0.00000 -0.01462
C1 1 0.310542 0.415265 0.351842 11.00000 0.06149 0.06507 =
0.03517 -0.00185 -0.01621 -0.00573
C2 1 0.194283 0.369505 0.352007 11.00000 0.05496 0.08425 =
0.03087 -0.00020 -0.00929 -0.01363
C3 1 0.151738 0.327427 0.302878 11.00000 0.06592 0.10953 =
0.03379 0.00003 -0.00722 -0.01629
AFIX 43
H3 2 0.196285 0.325097 0.269962 11.00000 -1.20000
AFIX 0
C4 1 0.045345 0.288683 0.300914 11.00000 0.07163 0.13711 =
0.04631 -0.00833 -0.01583 -0.02407
AFIX 43
H4 2 0.016277 0.257585 0.267301 11.00000 -1.20000
AFIX 0
C5 1 -0.017438 0.295953 0.348345 11.00000 0.08276 0.15580 =
0.04881 -0.01373 -0.02438 -0.01866
AFIX 43
H5 2 -0.091376 0.270351 0.346051 11.00000 -1.20000
AFIX 0
C6 1 0.016857 0.336711 0.398572 11.00000 0.07493 0.13476 =
0.05367 -0.00480 -0.01362 -0.01937
C7 1 0.133144 0.375472 0.400695 11.00000 0.06026 0.09515 =
0.04055 0.00123 -0.01235 -0.01490
AFIX 43
H7 2 0.164163 0.403431 0.434572 11.00000 -1.20000
AFIX 0
C8 1 -0.047466 0.340662 0.451451 11.00000 0.05968 0.14762 =
0.05008 0.00233 0.00008 -0.01134
C9 1 -0.167638 0.343028 0.450774 11.00000 0.05742 0.18425 =
0.06578 -0.00613 -0.02021 -0.02495
AFIX 43
H9 2 -0.206772 0.343813 0.416091 11.00000 -1.20000
AFIX 0
C10 1 -0.222029 0.344078 0.500000 10.50000 0.05726 0.20371 =
0.05961 0.00000 0.00000 -0.04241
AFIX 43
H10 2 -0.300388 0.345590 0.500000 10.50000 -1.20000
AFIX 0
HKLF 5
REM eric339 in I4/m
REM wR2 = 0.451415, GooF = S = 1.79156, Restrained GooF = 1.75409 for all data
REM R1 = 0.152059 for 1098 Fo > 4sig(Fo) and 0.185400 for all 1519 data
REM 124 parameters refined using 90 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 1.900, deepest hole -1.553, 1-sigma level 0.297
Q1 1 0.5000 0.5000 0.5000 10.12500 0.05 1.90
Q2 1 0.4189 0.3063 0.3500 11.00000 0.05 1.28
Q3 1 0.0426 0.2821 0.5000 10.50000 0.05 1.12
Q4 1 0.2227 0.5460 0.3488 11.00000 0.05 1.04
Q5 1 0.5000 0.5000 0.2062 10.25000 0.05 0.95
Q6 1 -0.2607 0.4478 0.3795 11.00000 0.05 0.95
Q7 1 0.3875 0.2566 0.3081 11.00000 0.05 0.91
Q8 1 0.2793 0.5405 0.3179 11.00000 0.05 0.91
Q9 1 -0.2095 0.3966 0.3495 11.00000 0.05 0.88
Q10 1 0.3361 0.2749 0.3427 11.00000 0.05 0.85
Q11 1 0.0404 0.3523 0.5000 10.50000 0.05 0.84
Q12 1 -0.2322 0.3752 0.5000 10.50000 0.05 0.76
Q13 1 -0.2051 0.3788 0.3249 11.00000 0.05 0.76
Q14 1 -0.2850 0.3797 0.3906 11.00000 0.05 0.73
Q15 1 -0.1957 0.3573 0.4771 11.00000 0.05 0.73
Q16 1 0.3515 0.5586 0.4062 11.00000 0.05 0.72
Q17 1 0.0000 0.0000 0.3802 10.25000 0.05 0.67
Q18 1 -0.1446 0.2347 0.4510 11.00000 0.05 0.65
Q19 1 -0.1630 0.4373 0.3909 11.00000 0.05 0.62
Q20 1 0.3757 0.4519 0.4023 11.00000 0.05 0.62
;
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4 10 18 1.40 0.00
0 1 19 -7.19 0.00
-1 2 19 -8.12 0.00
1 2 19 -7.87 0.00
-2 3 19 -8.40 0.00
0 3 19 -7.89 0.00
2 3 19 -7.45 0.00
-3 4 19 -7.30 0.00
-1 4 19 -7.89 0.00
1 4 19 -6.15 0.00
3 4 19 -5.89 0.00
-4 5 19 -6.39 0.00
-2 5 19 -7.00 0.00
0 5 19 -5.78 0.00
2 5 19 -4.05 0.00
4 5 19 -5.42 0.00
-5 6 19 -4.87 0.00
-3 6 19 -5.73 0.00
-1 6 19 -5.43 0.00
1 6 19 -4.02 0.00
3 6 19 -4.04 0.00
5 6 19 -4.34 0.00
-6 7 19 -2.19 0.00
-4 7 19 -3.87 0.00
-2 7 19 -4.14 0.00
0 7 19 -4.56 0.00
2 7 19 -4.62 0.00
4 7 19 -3.52 0.00
6 7 19 -1.36 0.00
-5 8 19 -1.80 0.00
-3 8 19 -2.01 0.00
-1 8 19 -3.43 0.00
1 8 19 -5.62 0.00
3 8 19 -4.43 0.00
5 8 19 -0.73 0.00
-4 9 19 -0.35 0.00
-2 9 19 -0.94 0.00
0 9 19 -4.22 0.00
2 9 19 -5.44 0.00
4 9 19 -1.84 0.00
-1 10 19 -1.19 0.00
1 10 19 -3.87 0.00
3 10 19 -3.06 0.00
0 0 20 -1.49 0.00
1 1 20 -0.76 0.00
0 2 20 -0.27 0.00
2 2 20 0.82 0.00
-1 3 20 0.90 0.00
1 3 20 0.77 0.00
3 3 20 1.67 0.00
-2 4 20 1.80 0.00
0 4 20 1.10 0.00
2 4 20 0.94 0.00
4 4 20 2.29 0.00
-3 5 20 2.45 0.00
-1 5 20 1.92 0.00
1 5 20 0.57 0.00
3 5 20 1.25 0.00
5 5 20 3.00 0.00
-4 6 20 2.83 0.00
-2 6 20 2.68 0.00
0 6 20 1.67 0.00
2 6 20 0.58 0.00
4 6 20 2.09 0.00
6 6 20 1.67 0.00
-5 7 20 1.46 0.00
-3 7 20 2.71 0.00
-1 7 20 3.01 0.00
1 7 20 1.92 0.00
3 7 20 1.27 0.00
5 7 20 0.94 0.00
7 7 20 -0.10 0.00
-4 8 20 1.21 0.00
-2 8 20 3.03 0.00
0 8 20 3.60 0.00
2 8 20 2.27 0.00
4 8 20 0.26 0.00
-3 9 20 1.37 0.00
-1 9 20 3.51 0.00
1 9 20 3.42 0.00
3 9 20 0.96 0.00
0 1 21 9.41 0.00
-1 2 21 8.13 0.00
1 2 21 7.85 0.00
-2 3 21 6.33 0.00
0 3 21 6.96 0.00
2 3 21 5.78 0.00
-3 4 21 4.98 0.00
-1 4 21 5.63 0.00
1 4 21 5.31 0.00
3 4 21 4.59 0.00
-4 5 21 2.84 0.00
-2 5 21 4.31 0.00
0 5 21 4.29 0.00
4 5 21 2.56 0.00
-5 6 21 0.78 0.00
-3 6 21 2.45 0.00
-1 6 21 2.65 0.00
1 6 21 4.01 0.00
3 6 21 3.32 0.00
5 6 21 0.44 0.00
-6 7 21 0.60 0.00
-4 7 21 0.87 0.00
-2 7 21 0.78 0.00
0 7 21 1.83 0.00
2 7 21 3.25 0.00
4 7 21 1.53 0.00
6 7 21 0.22 0.00
-3 8 21 -0.30 0.00
-1 8 21 -0.49 0.00
1 8 21 1.34 0.00
3 8 21 2.24 0.00
-2 9 21 -1.45 0.00
0 9 21 -0.79 0.00
2 9 21 1.34 0.00
0 0 22 -6.10 0.00
1 1 22 -6.02 0.00
0 2 22 -5.92 0.00
2 2 22 -5.35 0.00
-1 3 22 -5.71 0.00
1 3 22 -4.83 0.00
3 3 22 -5.23 0.00
-2 4 22 -5.80 0.00
0 4 22 -4.69 0.00
2 4 22 -4.64 0.00
4 4 22 -5.10 0.00
-3 5 22 -5.64 0.00
-1 5 22 -4.65 0.00
1 5 22 -4.65 0.00
3 5 22 -4.84 0.00
5 5 22 -2.53 0.00
-4 6 22 -3.26 0.00
-2 6 22 -4.41 0.00
0 6 22 -4.19 0.00
2 6 22 -5.25 0.00
4 6 22 -2.58 0.00
6 6 22 -0.10 0.00
-5 7 22 -0.85 0.00
-3 7 22 -2.62 0.00
-1 7 22 -3.29 0.00
1 7 22 -4.52 0.00
3 7 22 -3.59 0.00
5 7 22 -0.32 0.00
-2 8 22 -1.64 0.00
0 8 22 -2.90 0.00
2 8 22 -3.32 0.00
0 1 23 -4.22 0.00
-1 2 23 -2.64 0.00
1 2 23 -3.05 0.00
-2 3 23 -0.84 0.00
0 3 23 -1.80 0.00
2 3 23 -1.80 0.00
-3 4 23 1.63 0.00
-1 4 23 -0.15 0.00
1 4 23 -1.11 0.00
3 4 23 0.68 0.00
-4 5 23 2.27 0.00
-2 5 23 1.97 0.00
0 5 23 0.07 0.00
2 5 23 1.27 0.00
4 5 23 1.46 0.00
-5 6 23 0.12 0.00
-3 6 23 2.65 0.00
-1 6 23 1.51 0.00
1 6 23 1.99 0.00
3 6 23 2.17 0.00
5 6 23 -0.48 0.00
-2 7 23 2.15 0.00
0 7 23 2.35 0.00
2 7 23 2.65 0.00
4 7 23 0.44 0.00
1 8 23 2.19 0.00
0 0 24 9.95 0.00
1 1 24 8.39 0.00
0 2 24 7.03 0.00
2 2 24 6.15 0.00
-1 3 24 4.61 0.00
1 3 24 5.72 0.00
3 3 24 3.78 0.00
-2 4 24 2.30 0.00
0 4 24 3.95 0.00
2 4 24 3.89 0.00
4 4 24 0.92 0.00
-3 5 24 -0.24 0.00
-1 5 24 2.18 0.00
1 5 24 2.62 0.00
3 5 24 1.06 0.00
5 5 24 0.59 0.00
-4 6 24 -0.43 0.00
-2 6 24 0.01 0.00
0 6 24 1.46 0.00
2 6 24 0.10 0.00
4 6 24 0.64 0.00
-1 7 24 -0.09 0.00
1 7 24 -0.27 0.00
0 1 25 -4.27 0.00
-1 2 25 -2.68 0.00
1 2 25 -3.19 0.00
-2 3 25 -2.22 0.00
0 3 25 -2.08 0.00
2 3 25 -3.38 0.00
-3 4 25 -1.10 0.00
-1 4 25 -1.69 0.00
1 4 25 -2.93 0.00
3 4 25 -2.29 0.00
-2 5 25 -0.78 0.00
0 5 25 -2.61 0.00
2 5 25 -2.02 0.00
-1 6 25 -1.67 0.00
1 6 25 -1.67 0.00
0 0 26 -3.24 0.00
1 1 26 -3.43 0.00
0 2 26 -3.52 0.00
2 2 26 -1.98 0.00
-1 3 26 -2.40 0.00
1 3 26 -1.48 0.00
3 3 26 0.05 0.00
-2 4 26 -0.58 0.00
0 4 26 -0.45 0.00
2 4 26 0.77 0.00
-1 5 26 0.81 0.00
1 5 26 1.31 0.00
0 1 27 6.59 0.00
-1 2 27 5.36 0.00
1 2 27 5.15 0.00
-2 3 27 2.17 0.00
0 3 27 3.90 0.00
2 3 27 1.76 0.00
-2 4 0 34.51 0.00
-1 5 0 22.19 0.00
1 5 0 15.03 0.00
3 5 0 14.45 0.00
-1 4 1 -12.23 0.00
2 5 1 -3.13 0.00
-6 13 1 -1.29 0.00
6 13 1 -0.17 0.00
-3 14 1 1.37 0.00
3 14 1 -0.56 0.00
-2 4 2 -19.63 0.00
3 4 3 15.52 0.00
2 5 3 11.24 0.00
1 5 4 5.40 0.00
2 6 4 5.39 0.00
10 10 4 -0.01 0.00
-9 11 4 0.04 0.00
9 11 4 0.26 0.00
-2 14 4 -2.09 0.00
2 14 4 0.03 0.00
-1 14 5 2.64 0.00
1 14 5 -0.27 0.00
-5 13 6 -1.44 0.00
5 13 6 -1.66 0.00
0 14 6 0.44 0.00
-7 12 7 -0.59 0.00
7 12 7 0.49 0.00
-2 3 9 -16.24 0.00
-8 11 9 -0.58 0.00
8 11 9 0.08 0.00
-4 13 9 -0.34 0.00
4 13 9 -2.21 0.00
-1 3 10 24.95 0.00
-1 9 10 1.82 0.00
-6 12 10 2.17 0.00
6 12 10 2.15 0.00
-3 13 10 0.16 0.00
3 13 10 1.45 0.00
-2 13 11 -0.92 0.00
2 13 11 0.54 0.00
-8 9 15 1.20 0.00
8 9 15 -3.81 0.00
-1 12 15 -0.20 0.00
1 12 15 -0.39 0.00
-1 11 18 -1.21 0.00
1 11 18 0.59 0.00
-3 10 19 0.69 0.00
-6 8 20 0.02 0.00
6 8 20 -0.62 0.00
0 10 20 2.82 0.00
2 5 21 4.74 0.00
-5 8 21 0.82 0.00
5 8 21 0.99 0.00
-4 8 22 -0.78 0.00
4 8 22 -1.57 0.00
-4 7 23 0.80 0.00
-1 8 23 2.30 0.00
-4 5 25 0.22 0.00
4 5 25 -0.80 0.00
0 0 28 -3.97 0.00
1 1 28 -3.80 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 230517)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 0.500 210 84 ' '
2 0.500 0.500 -0.000 210 84 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-2 4 0 16.525
-1 5 0 18.923
1 5 0 18.923
3 5 0 21.768
-1 4 1 15.321
2 5 1 20.123
-2 4 2 16.963
3 4 3 19.426
2 5 3 20.860
1 5 4 20.448
-2 3 9 21.813
-1 3 10 22.462
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL eric339 I 4/m R = 0.21
CELL 12.1210 12.1210 23.7300 90.00 90.00 90.00
SPGR I4/m
# Solvent Accessible Volume = 403
# Electrons Found in S.A.V. = 167
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.500 0.508 0.203 ! 8.25 eA-3
Q102 1.000 1.000 0.000 ! 6.60 eA-3
C103 0.500 0.498 0.109 ! 4.96 eA-3
Q104 0.089 0.203 0.152 ! 1.69 eA-3
Q105 0.066 0.154 0.091 ! 1.39 eA-3
Q106 0.047 0.280 0.153 ! 1.37 eA-3
Q107 0.243 0.954 0.115 ! 1.30 eA-3
Q108 0.294 0.877 0.150 ! 1.26 eA-3
Q109 0.953 0.777 0.177 ! 1.16 eA-3
Q110 0.857 0.437 0.003 ! 1.12 eA-3
Q111 0.714 0.332 0.339 ! 1.11 eA-3
Q112 0.754 0.094 0.196 ! 1.11 eA-3
Q113 0.146 0.483 0.022 ! 1.05 eA-3
Q114 0.025 0.063 0.068 ! 1.02 eA-3
Q115 0.805 0.138 0.108 ! 0.99 eA-3
Q116 0.431 0.188-0.001 ! 0.99 eA-3
Q117 0.304 0.855 0.025 ! 0.96 eA-3
Q118 0.047 0.156-0.003 ! 0.95 eA-3
Q119 0.622 0.408 0.196 ! 0.90 eA-3
Q120 0.143 0.918 0.196 ! 0.90 eA-3
Q121 0.138 0.469 0.062 ! 0.89 eA-3
Q122 0.183 0.297-0.002 ! 0.89 eA-3
Q123 0.956 0.766-0.003 ! 0.88 eA-3
Q124 0.985 0.971 0.109 ! 0.87 eA-3
Q125 0.153 0.408 0.044 ! 0.80 eA-3
Q126 0.335 0.939 0.110 ! 0.77 eA-3
Q127 0.616 0.125 0.105 ! 0.74 eA-3
Q128 0.220 0.612 0.411 ! 0.72 eA-3
Q129 0.376 0.491 0.056 ! 0.71 eA-3
Q130 0.687 0.344 0.002 ! 0.71 eA-3
Q131 0.078 0.203 0.034 ! 0.70 eA-3
Q132 0.276 0.297 0.000 ! 0.69 eA-3
Q133 0.519 0.377 0.398 ! 0.68 eA-3
Q134 0.487 0.059 0.056 ! 0.66 eA-3
Q135 0.817 0.735 0.210 ! 0.66 eA-3
Q136 0.535 0.078 0.000 ! 0.64 eA-3
Q137 0.277 0.469 0.044 ! 0.63 eA-3
Q138 0.038 0.279 0.039 ! 0.63 eA-3
Q139 0.135 0.902 0.367 ! 0.62 eA-3
Q140 0.653 0.795 0.435 ! 0.62 eA-3
Q141 0.895 0.701 0.306 ! 0.62 eA-3
Q142 0.081 0.907 0.096 ! 0.61 eA-3
Q143 0.667 0.192 0.353 ! 0.59 eA-3
Q144 0.825 0.681 0.306 ! 0.58 eA-3
Q145 0.809 0.762 0.025 ! 0.57 eA-3
Q146 0.297 0.944 0.217 ! 0.57 eA-3
Q147 0.654 0.827 0.006 ! 0.57 eA-3
Q148 0.831 0.874 0.471 ! 0.57 eA-3
Q149 0.861 0.237 0.445 ! 0.56 eA-3
Q150 0.885 0.408 0.360 ! 0.56 eA-3
Q151 0.120 0.267 0.359 ! 0.56 eA-3
Q152 0.610 0.734-0.002 ! 0.55 eA-3
Q153 0.346 0.330 0.079 ! 0.55 eA-3
C154 0.500 0.496 0.023 ! 0.55 eA-3
Q155 0.246 0.213 0.180 ! 0.53 eA-3
Q156 0.359 0.948 0.398 ! 0.52 eA-3
Q157 0.473 0.706 0.094 ! 0.51 eA-3
Q158 0.075 0.188 0.468 ! 0.50 eA-3
Q159 0.916 0.857 0.484 ! 0.50 eA-3
Q160 0.016 0.434 0.329 ! 0.50 eA-3
Q161 0.410 0.717 0.067 ! 0.50 eA-3
)
;
_shelx_fab_checksum 87560
_exptl_crystal_recrystallization_method 'Crystallized from reaction solution'
_chemical_properties_physical Efflorescent
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_eric393_sq
_database_code_depnum_ccdc_archive 'CCDC 1998864'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record
;
2020-04-24 deposited with the CCDC. 2020-06-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_eric393_sq
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOFs/MOPs, this compound consistently
deposits as multiple, poorly-diffracting crystals. The data herein
represents the best of several trials.
;
_vrf_PLAT029_eric393_sq
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.880 Why?
RESPONSE: As in similar MOFs/MOPs, this compound consistently
deposits as multiple, poorly-diffracting crystals. The data herein
represents the best of several trials.
;
_vrf_PLAT084_eric393_sq
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.46 Report
RESPONSE: The data crystal showed several Fobs >>> Fcalc suggesting
multiple crystal domains or unresolvable twinning.
;
_vrf_PLAT201_eric393_sq
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 16 Report
RESPONSE: Non-Cr atoms were refined isotropically to retain a reasonable
Data to parameter ratio.
;
_vrf_PLAT341_eric393_sq
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02846 Ang.
RESPONSE: Poor resolution data yield low precision structures.
;
_vrf_PLAT911_eric393_sq
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.417 76 Report
RESPONSE: Reflections with high associated errors or Fobs >>> Fcalc were
omitted.
;
# end Validation Reply Form
_audit_creation_method SHELXL-2018/3
_shelx_SHELXL_version_number 2018/3
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C84 H56 Cr4 O19'
_chemical_formula_weight 1577.28
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system tetragonal
_space_group_IT_number 87
_space_group_name_H-M_alt 'I 4/m'
_space_group_name_Hall '-I 4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
_cell_length_a 12.9890(11)
_cell_length_b 12.9890(11)
_cell_length_c 23.881(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 4029.0(8)
_cell_formula_units_Z 2
_cell_measurement_temperature 150(2)
_cell_measurement_reflns_used 2155
_cell_measurement_theta_min 3.70
_cell_measurement_theta_max 38.04
_exptl_crystal_description block
_exptl_crystal_colour red
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.300
_exptl_crystal_F_000 1616
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.148
_exptl_crystal_size_mid 0.100
_exptl_crystal_size_min 0.065
_exptl_absorpt_coefficient_mu 4.893
_shelx_estimated_absorpt_T_min 0.531
_shelx_estimated_absorpt_T_max 0.742
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.5218
_exptl_absorpt_correction_T_max 0.7475
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 150(2)
_diffrn_radiation_wavelength 1.54178
_diffrn_radiation_type CuK\a
_diffrn_source ?
_diffrn_measurement_device_type 'Bruker AXS APEX diffractometer'
_diffrn_measurement_method '\f and \w scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number 10230
_diffrn_reflns_av_unetI/netI 0.0463
_diffrn_reflns_av_R_equivalents 0.1002
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_theta_min 4.815
_diffrn_reflns_theta_max 39.999
_diffrn_reflns_theta_full 39.999
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.880
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.880
_reflns_number_total 571
_reflns_number_gt 406
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'Bruker APEX2'
_computing_cell_refinement 'Bruker SAINT'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary iterative
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 571
_refine_ls_number_parameters 63
_refine_ls_number_restraints 17
_refine_ls_R_factor_all 0.1742
_refine_ls_R_factor_gt 0.1447
_refine_ls_wR_factor_ref 0.4604
_refine_ls_wR_factor_gt 0.4140
_refine_ls_goodness_of_fit_ref 2.033
_refine_ls_restrained_S_all 2.051
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.500000 0.500000 0.6093(2) 0.050(3) Uani 1 4 d S T P . .
Cr2 Cr 0.500000 0.500000 0.70802(19) 0.052(3) Uani 1 4 d S T P . .
O1 O 0.5533(8) 0.6456(9) 0.6113(4) 0.062(4) Uiso 1 1 d . U . . .
O2 O 0.5692(9) 0.6373(9) 0.7049(4) 0.063(4) Uiso 1 1 d . U . . .
O3 O 0.500000 0.500000 0.500000 0.062(10) Uiso 1 8 d S . P . .
O4 O 0.500000 0.500000 0.8027(9) 0.064(8) Uiso 1 4 d S . P . .
C1 C 0.5759(15) 0.6834(16) 0.6573(8) 0.064(4) Uiso 1 1 d . U . . .
C2 C 0.6212(15) 0.7893(16) 0.6570(8) 0.070(4) Uiso 1 1 d . U . . .
C3 C 0.6603(14) 0.8350(16) 0.7048(7) 0.074(4) Uiso 1 1 d . U . . .
H3 H 0.660188 0.799083 0.739486 0.088 Uiso 1 1 calc R U . . .
C4 C 0.6992(15) 0.9327(16) 0.7014(8) 0.077(4) Uiso 1 1 d . U . . .
H4 H 0.731297 0.961753 0.733440 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6936(16) 0.9890(18) 0.6542(7) 0.079(4) Uiso 1 1 d . U . . .
H5 H 0.713223 1.059381 0.655763 0.095 Uiso 1 1 calc R U . . .
C6 C 0.6593(15) 0.9475(17) 0.6013(8) 0.078(4) Uiso 1 1 d . U . . .
C7 C 0.6232(14) 0.8489(16) 0.6080(8) 0.075(4) Uiso 1 1 d . U . . .
H7 H 0.596167 0.817088 0.575332 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6641(19) 0.953(2) 0.500000 0.079(4) Uiso 1 2 d S U P . .
H8 H 0.675235 0.880860 0.500000 0.095 Uiso 1 2 calc R U P . .
C9 C 0.6562(16) 1.0041(18) 0.5513(8) 0.080(4) Uiso 1 1 d . U . . .
C10 C 0.6373(16) 1.1111(18) 0.5494(8) 0.082(4) Uiso 1 1 d . U . . .
H10 H 0.625924 1.146242 0.583738 0.098 Uiso 1 1 calc R U . . .
C11 C 0.635(2) 1.168(2) 0.500000 0.083(5) Uiso 1 2 d S U P . .
C12 C 0.614(2) 1.283(2) 0.500000 0.087(6) Uiso 1 2 d S U P . .
H12A H 0.615535 1.308343 0.538575 0.131 Uiso 0.5 1 calc R U P . .
H12B H 0.667923 1.317508 0.478126 0.131 Uiso 0.5 1 calc R U P . .
H12C H 0.546921 1.296340 0.483299 0.131 Uiso 0.5 1 calc R U P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.063(4) 0.063(4) 0.025(4) 0.000 0.000 0.000
Cr2 0.065(4) 0.065(4) 0.025(5) 0.000 0.000 0.000
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 2.015(12) . ?
Cr1 O1 2.015(12) 2_665 ?
Cr1 O1 2.015(12) 4_565 ?
Cr1 O1 2.015(12) 3_655 ?
Cr1 Cr2 2.358(7) . ?
Cr2 O2 1.999(12) 2_665 ?
Cr2 O2 1.999(12) . ?
Cr2 O2 1.999(12) 3_655 ?
Cr2 O2 1.999(12) 4_565 ?
Cr2 O4 2.26(2) . ?
O1 C1 1.239(17) . ?
O2 C1 1.286(16) . ?
C1 C2 1.50(3) . ?
C2 C7 1.40(2) . ?
C2 C3 1.38(2) . ?
C3 C4 1.37(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.35(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.44(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.40(2) . ?
C6 C7 1.37(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.40(2) . ?
C8 C9 1.40(2) 10_556 ?
C8 H8 0.9500 . ?
C9 C10 1.41(3) . ?
C10 C11 1.39(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.51(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12A 0.9800 10_556 ?
C12 H12B 0.9800 10_556 ?
C12 H12C 0.9800 10_556 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr1 O1 177.2(6) . 2_665 ?
O1 Cr1 O1 89.966(18) . 4_565 ?
O1 Cr1 O1 89.966(16) 2_665 4_565 ?
O1 Cr1 O1 89.966(16) . 3_655 ?
O1 Cr1 O1 89.966(18) 2_665 3_655 ?
O1 Cr1 O1 177.2(6) 4_565 3_655 ?
O1 Cr1 Cr2 88.6(3) . . ?
O1 Cr1 Cr2 88.6(3) 2_665 . ?
O1 Cr1 Cr2 88.6(3) 4_565 . ?
O1 Cr1 Cr2 88.6(3) 3_655 . ?
O2 Cr2 O2 175.7(6) 2_665 . ?
O2 Cr2 O2 89.92(3) 2_665 3_655 ?
O2 Cr2 O2 89.92(3) . 3_655 ?
O2 Cr2 O2 89.92(3) 2_665 4_565 ?
O2 Cr2 O2 89.92(3) . 4_565 ?
O2 Cr2 O2 175.7(6) 3_655 4_565 ?
O2 Cr2 O4 92.2(3) 2_665 . ?
O2 Cr2 O4 92.2(3) . . ?
O2 Cr2 O4 92.2(3) 3_655 . ?
O2 Cr2 O4 92.2(3) 4_565 . ?
O2 Cr2 Cr1 87.8(3) 2_665 . ?
O2 Cr2 Cr1 87.8(3) . . ?
O2 Cr2 Cr1 87.8(3) 3_655 . ?
O2 Cr2 Cr1 87.8(3) 4_565 . ?
O4 Cr2 Cr1 180.0 . . ?
C1 O1 Cr1 118.3(12) . . ?
C1 O2 Cr2 118.6(12) . . ?
O1 C1 O2 126(2) . . ?
O1 C1 C2 116.9(17) . . ?
O2 C1 C2 117.4(17) . . ?
C7 C2 C3 116.4(19) . . ?
C7 C2 C1 121.3(17) . . ?
C3 C2 C1 122.3(17) . . ?
C4 C3 C2 118.9(18) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 122.3(18) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 123(2) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C9 C6 C7 125.3(18) . . ?
C9 C6 C5 124(2) . . ?
C7 C6 C5 110.6(19) . . ?
C2 C7 C6 128.2(19) . . ?
C2 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
C9 C8 C9 123(3) . 10_556 ?
C9 C8 H8 118.7 . . ?
C9 C8 H8 118.7 10_556 . ?
C6 C9 C8 120(2) . . ?
C6 C9 C10 123.2(18) . . ?
C8 C9 C10 117(2) . . ?
C11 C10 C9 124(2) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10 C11 C10 116(3) 10_556 . ?
C10 C11 C12 121.8(15) 10_556 . ?
C10 C11 C12 121.8(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.47(12) . 10_556 ?
H12A C12 H12A 140.1 . 10_556 ?
H12B C12 H12A 48.0 . 10_556 ?
H12C C12 H12A 64.4 . 10_556 ?
C11 C12 H12B 109.5(13) . 10_556 ?
H12A C12 H12B 48.0 . 10_556 ?
H12B C12 H12B 64.4 . 10_556 ?
H12C C12 H12B 140.1 . 10_556 ?
H12A C12 H12B 109.5 10_556 10_556 ?
C11 C12 H12C 109.5(14) . 10_556 ?
H12A C12 H12C 64.4 . 10_556 ?
H12B C12 H12C 140.1 . 10_556 ?
H12C C12 H12C 48.0 . 10_556 ?
H12A C12 H12C 109.5 10_556 10_556 ?
H12B C12 H12C 109.5 10_556 10_556 ?
_refine_diff_density_max 1.069
_refine_diff_density_min -0.446
_refine_diff_density_rms 0.151
_shelx_res_file
;
TITL eric393_a.res in I4/m
eric393_sq.res
created by SHELXL-2018/3 at 12:38:24 on 23-Apr-2020
REM Old TITL eric393 in I4/m
REM SHELXT solution in I4/m
REM R1 0.207, Rweak 0.002, Alpha 0.052, Orientation as input
REM Formula found by SHELXT: C84 Cr4 N2 O19
CELL 1.54178 12.989 12.989 23.8809 90 90 90
ZERR 2 0.0011 0.0011 0.002 0 0 0
LATT 2
SYMM -X,-Y,+Z
SYMM -Y,+X,+Z
SYMM +Y,-X,+Z
SFAC C H Cr O
UNIT 168 112 8 38
SIMU 0.002 0.004 2
RIGU 0.002 0.002
L.S. 20
PLAN 10
SIZE 0.065 0.1 0.148
TEMP -123.15
LIST 4
BOND $H
ABIN
fmap 2
ACTA
OMIT 1 6 9
OMIT -2 3 7
OMIT -2 4 4
OMIT 3 7 2
OMIT -2 5 9
OMIT 1 3 6
OMIT -4 5 1
OMIT -2 4 0
OMIT 1 1 8
OMIT 2 2 6
OMIT 1 1 6
OMIT -4 7 1
OMIT -1 6 1
OMIT -3 4 5
OMIT 1 1 4
OMIT 1 5 0
OMIT 1 1 12
OMIT -1 4 3
OMIT 0 3 3
OMIT 0 7 1
OMIT 0 3 7
OMIT -3 4 3
OMIT 5 5 2
OMIT 1 6 1
OMIT 0 1 1
OMIT 2 3 5
OMIT -2 3 5
OMIT 1 2 5
OMIT 0 1 5
OMIT -2 3 3
OMIT -4 6 2
OMIT 0 4 0
OMIT -4 5 11
OMIT 0 6 10
OMIT 0 4 10
OMIT 1 4 9
OMIT -1 2 7
OMIT -1 6 5
OMIT 0 3 5
OMIT 1 4 3
OMIT -1 7 2
OMIT 0 2 2
OMIT 0 0 2
OMIT 2 7 1
OMIT 3 6 1
OMIT 2 3 1
OMIT -1 5 0
OMIT -1 2 15
OMIT -3 4 13
OMIT 0 3 13
OMIT 1 3 12
OMIT 2 2 12
OMIT 0 3 11
OMIT 1 5 10
OMIT 2 4 10
OMIT 3 3 10
OMIT 1 3 10
OMIT -1 3 10
OMIT 2 2 10
OMIT 0 2 10
OMIT 1 1 10
OMIT 3 6 9
OMIT 0 5 9
OMIT 0 3 9
OMIT 1 2 9
OMIT -1 2 9
OMIT 0 1 9
OMIT -1 5 8
OMIT 0 4 8
OMIT 1 3 8
OMIT -1 3 8
OMIT 2 3 7
OMIT 0 1 7
OMIT 1 5 6
OMIT -1 5 6
OMIT 0 4 6
OMIT 2 7 5
OMIT 1 4 5
REM
REM
REM
WGHT 0.200000
FVAR 0.21156
CR1 3 0.500000 0.500000 0.609278 10.25000 0.06307 0.06307 =
0.02477 0.00000 0.00000 0.00000
CR2 3 0.500000 0.500000 0.708018 10.25000 0.06508 0.06508 =
0.02530 0.00000 0.00000 0.00000
O1 4 0.553340 0.645647 0.611326 11.00000 0.06161
O2 4 0.569231 0.637335 0.704877 11.00000 0.06264
O3 4 0.500000 0.500000 0.500000 10.12500 0.06173
O4 4 0.500000 0.500000 0.802723 10.25000 0.06369
C1 1 0.575930 0.683424 0.657344 11.00000 0.06415
C2 1 0.621183 0.789273 0.656969 11.00000 0.07020
C3 1 0.660328 0.834972 0.704824 11.00000 0.07362
AFIX 43
H3 2 0.660188 0.799083 0.739486 11.00000 -1.20000
AFIX 0
C4 1 0.699217 0.932663 0.701382 11.00000 0.07717
AFIX 43
H4 2 0.731297 0.961753 0.733440 11.00000 -1.20000
AFIX 0
C5 1 0.693627 0.988975 0.654202 11.00000 0.07897
AFIX 43
H5 2 0.713223 1.059381 0.655763 11.00000 -1.20000
AFIX 0
C6 1 0.659272 0.947532 0.601308 11.00000 0.07820
C7 1 0.623188 0.848937 0.607989 11.00000 0.07458
AFIX 43
H7 2 0.596167 0.817088 0.575332 11.00000 -1.20000
AFIX 0
C8 1 0.664062 0.953141 0.500000 10.50000 0.07915
AFIX 43
H8 2 0.675235 0.880860 0.500000 10.50000 -1.20000
AFIX 0
C9 1 0.656181 1.004123 0.551294 11.00000 0.07979
C10 1 0.637328 1.111090 0.549409 11.00000 0.08168
AFIX 43
H10 2 0.625924 1.146242 0.583738 11.00000 -1.20000
AFIX 0
C11 1 0.634530 1.167895 0.500000 10.50000 0.08282
C12 1 0.614460 1.282624 0.500000 10.50000 0.08722
AFIX 33
H12A 2 0.615535 1.308343 0.538575 10.50000 -1.50000
H12B 2 0.667923 1.317508 0.478126 10.50000 -1.50000
H12C 2 0.546921 1.296340 0.483299 10.50000 -1.50000
AFIX 0
HKLF 4
REM eric393_a.res in I4/m
REM wR2 = 0.460385, GooF = S = 2.03338, Restrained GooF = 2.05139 for all data
REM R1 = 0.144680 for 406 Fo > 4sig(Fo) and 0.174165 for all 571 data
REM 63 parameters refined using 17 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 1.069, deepest hole -0.446, 1-sigma level 0.151
Q1 1 0.5464 0.6102 0.6110 11.00000 0.05 0.75
Q2 1 0.4775 0.5586 0.6626 11.00000 0.05 0.67
Q3 1 0.4944 0.5180 0.7781 11.00000 0.05 0.58
Q4 1 0.4850 0.5189 0.8292 11.00000 0.05 0.57
Q5 1 0.4644 0.5588 0.5529 11.00000 0.05 0.55
Q6 1 0.7546 0.9045 0.7015 11.00000 0.05 0.46
Q7 1 0.7523 0.9563 0.6588 11.00000 0.05 0.46
Q8 1 0.6971 0.8046 0.7051 11.00000 0.05 0.44
Q9 1 0.6201 0.9572 0.6082 11.00000 0.05 0.41
Q10 1 0.5556 1.2287 0.5000 10.50000 0.05 0.40
;
_shelx_res_checksum 71749
_shelx_fab_file
;
1 1 0 88.25 0.00
0 2 0 58.98 0.00
2 2 0 28.62 0.00
-1 3 0 17.09 0.00
1 3 0 18.87 0.00
3 3 0 8.77 0.00
-2 4 0 4.37 0.00
2 4 0 13.76 0.00
4 4 0 5.10 0.00
-3 5 0 3.18 0.00
3 5 0 16.08 0.00
5 5 0 0.18 0.00
-4 6 0 2.26 0.00
-2 6 0 1.68 0.00
0 6 0 2.41 0.00
2 6 0 18.39 0.00
4 6 0 8.26 0.00
6 6 0 0.36 0.00
-5 7 0 2.73 0.00
-3 7 0 4.34 0.00
-1 7 0 -3.64 0.00
1 7 0 3.91 0.00
3 7 0 10.43 0.00
5 7 0 2.11 0.00
7 7 0 1.56 0.00
-6 8 0 1.69 0.00
-4 8 0 3.88 0.00
-2 8 0 0.30 0.00
0 8 0 -4.18 0.00
2 8 0 1.27 0.00
4 8 0 0.81 0.00
6 8 0 -0.19 0.00
-5 9 0 0.36 0.00
-3 9 0 1.32 0.00
-1 9 0 -0.79 0.00
1 9 0 -2.14 0.00
3 9 0 -2.73 0.00
5 9 0 -3.10 0.00
-4 10 0 -0.79 0.00
-2 10 0 -0.10 0.00
0 10 0 -0.53 0.00
2 10 0 -2.00 0.00
4 10 0 -2.78 0.00
-1 2 1 -40.01 0.00
1 2 1 -39.87 0.00
-2 3 1 -9.87 0.00
0 3 1 -16.48 0.00
-3 4 1 -4.33 0.00
-1 4 1 -4.11 0.00
1 4 1 -9.51 0.00
3 4 1 -9.88 0.00
-4 5 1 -0.79 0.00
-2 5 1 -3.18 0.00
0 5 1 -5.05 0.00
2 5 1 -17.09 0.00
4 5 1 -5.50 0.00
-5 6 1 -0.23 0.00
-3 6 1 -3.53 0.00
-1 6 1 0.22 0.00
5 6 1 -1.21 0.00
-6 7 1 -1.79 0.00
-4 7 1 -4.41 0.00
-2 7 1 -0.75 0.00
4 7 1 -5.53 0.00
6 7 1 -1.04 0.00
-7 8 1 -1.23 0.00
-5 8 1 -2.63 0.00
-3 8 1 -3.59 0.00
-1 8 1 2.54 0.00
1 8 1 1.24 0.00
3 8 1 -2.11 0.00
5 8 1 0.20 0.00
7 8 1 -0.29 0.00
-6 9 1 -0.25 0.00
-4 9 1 -1.14 0.00
-2 9 1 -1.11 0.00
0 9 1 1.03 0.00
2 9 1 1.48 0.00
4 9 1 2.68 0.00
6 9 1 2.21 0.00
-3 10 1 0.20 0.00
-1 10 1 -0.33 0.00
1 10 1 0.64 0.00
3 10 1 1.89 0.00
1 1 2 32.06 0.00
2 2 2 9.54 0.00
-1 3 2 6.47 0.00
1 3 2 6.53 0.00
3 3 2 4.84 0.00
-2 4 2 4.49 0.00
0 4 2 4.70 0.00
2 4 2 8.39 0.00
4 4 2 1.81 0.00
-3 5 2 2.45 0.00
-1 5 2 3.82 0.00
1 5 2 9.60 0.00
3 5 2 8.59 0.00
-2 6 2 2.29 0.00
0 6 2 2.51 0.00
2 6 2 10.87 0.00
4 6 2 3.98 0.00
6 6 2 0.43 0.00
-5 7 2 2.55 0.00
-3 7 2 3.89 0.00
1 7 2 2.25 0.00
3 7 2 6.38 0.00
5 7 2 1.54 0.00
7 7 2 1.16 0.00
-6 8 2 1.57 0.00
-4 8 2 3.71 0.00
-2 8 2 2.00 0.00
0 8 2 -1.41 0.00
2 8 2 1.76 0.00
4 8 2 1.18 0.00
6 8 2 -0.27 0.00
-5 9 2 0.66 0.00
-3 9 2 2.30 0.00
-1 9 2 1.68 0.00
1 9 2 0.73 0.00
3 9 2 -0.30 0.00
5 9 2 -2.09 0.00
-4 10 2 -0.14 0.00
-2 10 2 1.06 0.00
0 10 2 1.19 0.00
2 10 2 0.44 0.00
4 10 2 -1.35 0.00
0 1 3 13.59 0.00
-1 2 3 9.49 0.00
1 2 3 10.09 0.00
2 3 3 0.74 0.00
3 4 3 -2.07 0.00
-4 5 3 1.59 0.00
-2 5 3 -3.81 0.00
0 5 3 -4.81 0.00
2 5 3 -5.36 0.00
4 5 3 1.33 0.00
-5 6 3 0.40 0.00
-3 6 3 -1.72 0.00
-1 6 3 -1.63 0.00
1 6 3 -3.38 0.00
3 6 3 -2.81 0.00
5 6 3 0.68 0.00
-6 7 3 -1.21 0.00
-4 7 3 -2.73 0.00
-2 7 3 -1.83 0.00
0 7 3 0.43 0.00
2 7 3 -2.36 0.00
4 7 3 -1.86 0.00
6 7 3 -0.55 0.00
-7 8 3 -0.56 0.00
-5 8 3 -2.08 0.00
-3 8 3 -3.68 0.00
-1 8 3 -1.89 0.00
1 8 3 -1.27 0.00
3 8 3 -2.00 0.00
5 8 3 -0.28 0.00
7 8 3 0.30 0.00
-4 9 3 -1.69 0.00
-2 9 3 -3.61 0.00
0 9 3 -3.35 0.00
2 9 3 -2.43 0.00
4 9 3 0.13 0.00
-3 10 3 -1.11 0.00
-1 10 3 -2.30 0.00
1 10 3 -2.57 0.00
3 10 3 -1.09 0.00
0 0 4 -55.63 0.00
0 2 4 -32.06 0.00
2 2 4 -15.64 0.00
-1 3 4 -9.63 0.00
1 3 4 -11.02 0.00
3 3 4 -0.40 0.00
-2 4 4 2.26 0.00
0 4 4 -0.64 0.00
2 4 4 -0.20 0.00
4 4 4 -2.19 0.00
-3 5 4 0.03 0.00
-1 5 4 3.08 0.00
1 5 4 1.31 0.00
3 5 4 -2.19 0.00
5 5 4 -3.30 0.00
-4 6 4 -1.16 0.00
-2 6 4 1.06 0.00
0 6 4 0.58 0.00
2 6 4 -1.37 0.00
4 6 4 -2.25 0.00
6 6 4 -0.69 0.00
-5 7 4 0.50 0.00
-3 7 4 1.46 0.00
-1 7 4 1.25 0.00
1 7 4 -0.42 0.00
3 7 4 -0.39 0.00
5 7 4 0.13 0.00
7 7 4 -0.13 0.00
-6 8 4 0.64 0.00
-4 8 4 1.93 0.00
-2 8 4 3.57 0.00
0 8 4 3.10 0.00
2 8 4 1.62 0.00
4 8 4 0.90 0.00
6 8 4 -0.15 0.00
-5 9 4 0.92 0.00
-3 9 4 2.74 0.00
-1 9 4 4.89 0.00
1 9 4 4.40 0.00
3 9 4 1.85 0.00
5 9 4 -0.42 0.00
-2 10 4 2.14 0.00
0 10 4 3.30 0.00
2 10 4 2.99 0.00
-1 2 5 29.18 0.00
-1 4 5 1.90 0.00
3 4 5 1.35 0.00
-4 5 5 3.08 0.00
-2 5 5 -0.22 0.00
0 5 5 0.89 0.00
2 5 5 3.17 0.00
4 5 5 3.96 0.00
-5 6 5 2.63 0.00
-3 6 5 1.69 0.00
1 6 5 2.73 0.00
3 6 5 4.14 0.00
5 6 5 2.30 0.00
-6 7 5 1.27 0.00
-4 7 5 0.99 0.00
-2 7 5 -0.90 0.00
0 7 5 -0.92 0.00
4 7 5 1.07 0.00
6 7 5 0.79 0.00
-5 8 5 -0.06 0.00
-3 8 5 -1.44 0.00
-1 8 5 -4.23 0.00
1 8 5 -2.54 0.00
3 8 5 -0.08 0.00
5 8 5 -0.27 0.00
-4 9 5 -0.99 0.00
-2 9 5 -3.34 0.00
0 9 5 -5.17 0.00
2 9 5 -2.68 0.00
4 9 5 -0.05 0.00
-3 10 5 -1.02 0.00
-1 10 5 -2.47 0.00
1 10 5 -3.35 0.00
3 10 5 -1.07 0.00
0 0 6 -37.61 0.00
1 1 6 -28.39 0.00
0 2 6 -21.97 0.00
2 2 6 -9.62 0.00
-1 3 6 -8.60 0.00
1 3 6 -8.51 0.00
3 3 6 0.53 0.00
-2 4 6 -0.88 0.00
2 4 6 -1.56 0.00
4 4 6 -1.12 0.00
-3 5 6 -1.81 0.00
3 5 6 -2.63 0.00
5 5 6 -3.19 0.00
-4 6 6 -3.33 0.00
-2 6 6 -1.49 0.00
0 6 6 -1.49 0.00
2 6 6 -3.78 0.00
4 6 6 -2.44 0.00
6 6 6 -2.88 0.00
-5 7 6 -2.74 0.00
-3 7 6 -1.46 0.00
-1 7 6 1.51 0.00
1 7 6 -0.52 0.00
3 7 6 -2.25 0.00
5 7 6 -0.84 0.00
7 7 6 -1.69 0.00
-6 8 6 -1.11 0.00
-4 8 6 -0.76 0.00
-2 8 6 1.72 0.00
0 8 6 3.78 0.00
2 8 6 -0.13 0.00
4 8 6 -0.72 0.00
6 8 6 0.23 0.00
-5 9 6 0.48 0.00
-3 9 6 0.55 0.00
-1 9 6 3.28 0.00
1 9 6 3.04 0.00
3 9 6 -0.76 0.00
5 9 6 -0.02 0.00
-2 10 6 0.62 0.00
0 10 6 2.27 0.00
2 10 6 1.28 0.00
1 2 7 1.32 0.00
-2 3 7 -0.72 0.00
-3 4 7 -0.84 0.00
-1 4 7 2.91 0.00
1 4 7 2.32 0.00
3 4 7 -1.44 0.00
-4 5 7 1.68 0.00
-2 5 7 1.55 0.00
0 5 7 2.86 0.00
2 5 7 1.05 0.00
4 5 7 0.56 0.00
-5 6 7 3.49 0.00
-3 6 7 2.03 0.00
-1 6 7 0.60 0.00
1 6 7 1.09 0.00
3 6 7 0.94 0.00
5 6 7 1.69 0.00
-6 7 7 3.42 0.00
-4 7 7 2.52 0.00
-2 7 7 0.12 0.00
0 7 7 -1.67 0.00
2 7 7 1.01 0.00
4 7 7 0.67 0.00
6 7 7 1.55 0.00
-5 8 7 1.58 0.00
-3 8 7 0.81 0.00
-1 8 7 -2.00 0.00
1 8 7 -1.20 0.00
3 8 7 2.04 0.00
5 8 7 0.09 0.00
-4 9 7 0.21 0.00
-2 9 7 0.03 0.00
0 9 7 -2.03 0.00
2 9 7 0.90 0.00
4 9 7 2.14 0.00
-1 10 7 -0.18 0.00
1 10 7 -1.10 0.00
0 0 8 25.67 0.00
1 1 8 18.68 0.00
0 2 8 12.67 0.00
2 2 8 8.15 0.00
3 3 8 3.61 0.00
-2 4 8 1.29 0.00
2 4 8 2.21 0.00
4 4 8 1.61 0.00
-3 5 8 0.38 0.00
1 5 8 0.65 0.00
3 5 8 2.06 0.00
5 5 8 -0.53 0.00
-4 6 8 -1.25 0.00
-2 6 8 0.34 0.00
0 6 8 1.49 0.00
2 6 8 1.55 0.00
4 6 8 1.13 0.00
6 6 8 -2.44 0.00
-5 7 8 -2.70 0.00
-3 7 8 -0.50 0.00
-1 7 8 1.33 0.00
1 7 8 1.43 0.00
3 7 8 0.02 0.00
5 7 8 -0.00 0.00
7 7 8 -2.09 0.00
-4 8 8 -0.88 0.00
-2 8 8 -0.39 0.00
0 8 8 1.07 0.00
2 8 8 -1.48 0.00
4 8 8 -1.51 0.00
-3 9 8 -0.91 0.00
-1 9 8 -0.45 0.00
1 9 8 -0.38 0.00
3 9 8 -3.40 0.00
-2 3 9 -5.81 0.00
2 3 9 -5.26 0.00
-3 4 9 -2.81 0.00
-1 4 9 -3.69 0.00
3 4 9 -2.85 0.00
-4 5 9 -1.71 0.00
-2 5 9 -2.72 0.00
2 5 9 -3.38 0.00
4 5 9 -2.54 0.00
-5 6 9 0.29 0.00
-3 6 9 -1.73 0.00
-1 6 9 -2.75 0.00
1 6 9 -3.66 0.00
5 6 9 -1.19 0.00
-6 7 9 2.45 0.00
-4 7 9 -0.33 0.00
-2 7 9 -0.98 0.00
0 7 9 -1.88 0.00
2 7 9 -1.21 0.00
4 7 9 -1.15 0.00
6 7 9 0.34 0.00
-5 8 9 1.16 0.00
-3 8 9 -0.15 0.00
-1 8 9 0.41 0.00
1 8 9 0.55 0.00
3 8 9 2.11 0.00
5 8 9 -0.10 0.00
-2 9 9 1.11 0.00
0 9 9 0.85 0.00
2 9 9 2.40 0.00
0 0 10 22.47 0.00
-2 4 10 4.51 0.00
4 4 10 2.70 0.00
-3 5 10 3.40 0.00
-1 5 10 4.85 0.00
3 5 10 2.99 0.00
5 5 10 2.94 0.00
-4 6 10 2.68 0.00
-2 6 10 2.88 0.00
2 6 10 3.40 0.00
4 6 10 3.21 0.00
6 6 10 0.76 0.00
-5 7 10 0.14 0.00
-3 7 10 2.00 0.00
-1 7 10 0.91 0.00
1 7 10 1.40 0.00
3 7 10 1.11 0.00
5 7 10 1.74 0.00
-4 8 10 0.97 0.00
-2 8 10 0.14 0.00
0 8 10 -0.85 0.00
2 8 10 -1.57 0.00
4 8 10 -0.82 0.00
-1 9 10 -0.84 0.00
1 9 10 -1.27 0.00
0 1 11 -5.03 0.00
-1 2 11 -3.48 0.00
1 2 11 -2.51 0.00
-2 3 11 -2.88 0.00
2 3 11 -0.79 0.00
-3 4 11 -2.72 0.00
-1 4 11 -4.34 0.00
1 4 11 -2.00 0.00
3 4 11 -1.23 0.00
-2 5 11 -3.27 0.00
0 5 11 -3.82 0.00
2 5 11 -1.87 0.00
4 5 11 -3.20 0.00
-5 6 11 -2.83 0.00
-3 6 11 -2.57 0.00
-1 6 11 -1.88 0.00
1 6 11 -2.28 0.00
3 6 11 -2.17 0.00
5 6 11 -3.36 0.00
-4 7 11 -2.17 0.00
-2 7 11 -0.71 0.00
0 7 11 -0.08 0.00
2 7 11 -0.26 0.00
4 7 11 -1.65 0.00
-3 8 11 -1.66 0.00
-1 8 11 0.58 0.00
1 8 11 1.28 0.00
3 8 11 1.30 0.00
0 9 11 0.67 0.00
0 0 12 -5.27 0.00
0 2 12 -3.09 0.00
-1 3 12 0.04 0.00
3 3 12 0.28 0.00
-2 4 12 1.39 0.00
0 4 12 0.21 0.00
2 4 12 -1.02 0.00
4 4 12 2.04 0.00
-3 5 12 1.45 0.00
-1 5 12 0.51 0.00
1 5 12 -0.26 0.00
3 5 12 0.75 0.00
5 5 12 3.57 0.00
-4 6 12 2.26 0.00
-2 6 12 -0.51 0.00
0 6 12 -0.48 0.00
2 6 12 -0.23 0.00
4 6 12 2.46 0.00
6 6 12 1.90 0.00
-5 7 12 0.88 0.00
-3 7 12 0.79 0.00
-1 7 12 -1.25 0.00
1 7 12 -0.99 0.00
3 7 12 -0.02 0.00
5 7 12 1.82 0.00
-2 8 12 0.62 0.00
0 8 12 -1.10 0.00
2 8 12 -1.30 0.00
0 1 13 5.43 0.00
-1 2 13 3.05 0.00
1 2 13 3.56 0.00
-2 3 13 0.77 0.00
2 3 13 1.83 0.00
-1 4 13 2.07 0.00
1 4 13 3.20 0.00
3 4 13 0.41 0.00
-4 5 13 -1.21 0.00
-2 5 13 2.30 0.00
0 5 13 3.23 0.00
2 5 13 2.41 0.00
4 5 13 -1.60 0.00
-5 6 13 -1.39 0.00
-3 6 13 1.34 0.00
-1 6 13 3.23 0.00
1 6 13 2.62 0.00
3 6 13 0.44 0.00
5 6 13 -2.03 0.00
-4 7 13 -0.16 0.00
-2 7 13 1.71 0.00
0 7 13 2.02 0.00
2 7 13 1.39 0.00
4 7 13 -0.53 0.00
-1 8 13 0.55 0.00
1 8 13 1.06 0.00
0 0 14 0.33 0.00
1 1 14 0.39 0.00
0 2 14 -0.24 0.00
2 2 14 0.24 0.00
-1 3 14 -1.29 0.00
1 3 14 -1.62 0.00
3 3 14 -0.32 0.00
-2 4 14 -2.27 0.00
0 4 14 -3.95 0.00
2 4 14 -2.39 0.00
4 4 14 -0.09 0.00
-3 5 14 -2.31 0.00
-1 5 14 -4.59 0.00
1 5 14 -4.48 0.00
3 5 14 -1.32 0.00
5 5 14 0.62 0.00
-4 6 14 -1.13 0.00
-2 6 14 -3.82 0.00
0 6 14 -3.74 0.00
2 6 14 -2.67 0.00
4 6 14 0.20 0.00
-3 7 14 -1.67 0.00
-1 7 14 -2.20 0.00
1 7 14 -1.62 0.00
3 7 14 -0.71 0.00
0 1 15 -6.56 0.00
1 2 15 -4.17 0.00
-2 3 15 -0.83 0.00
0 3 15 -0.80 0.00
2 3 15 -0.98 0.00
-3 4 15 1.24 0.00
-1 4 15 2.26 0.00
1 4 15 2.30 0.00
3 4 15 0.90 0.00
-4 5 15 1.47 0.00
-2 5 15 3.28 0.00
0 5 15 3.70 0.00
2 5 15 2.93 0.00
4 5 15 0.68 0.00
-3 6 15 2.71 0.00
-1 6 15 2.77 0.00
1 6 15 2.62 0.00
3 6 15 1.40 0.00
0 7 15 0.92 0.00
0 0 16 9.19 0.00
1 1 16 7.90 0.00
0 2 16 6.35 0.00
2 2 16 4.53 0.00
-1 3 16 2.81 0.00
1 3 16 2.91 0.00
3 3 16 0.90 0.00
-2 4 16 -0.16 0.00
0 4 16 0.06 0.00
2 4 16 -0.39 0.00
4 4 16 -0.86 0.00
-3 5 16 -1.51 0.00
-1 5 16 -0.92 0.00
1 5 16 -1.61 0.00
3 5 16 -1.32 0.00
-2 6 16 -1.07 0.00
0 6 16 -0.49 0.00
2 6 16 -1.21 0.00
0 1 17 -5.40 0.00
-1 2 17 -4.57 0.00
1 2 17 -4.61 0.00
-2 3 17 -2.53 0.00
0 3 17 -3.47 0.00
2 3 17 -2.33 0.00
-3 4 17 -0.50 0.00
-1 4 17 -2.01 0.00
1 4 17 -1.32 0.00
3 4 17 -0.17 0.00
-2 5 17 -0.81 0.00
0 5 17 -1.20 0.00
2 5 17 0.39 0.00
0 0 18 -0.53 0.00
1 1 18 0.50 0.00
0 2 18 1.26 0.00
2 2 18 1.69 0.00
-1 3 18 2.14 0.00
1 3 18 1.82 0.00
3 3 18 1.41 0.00
-2 4 18 1.88 0.00
0 4 18 2.20 0.00
2 4 18 1.01 0.00
0 1 19 3.84 0.00
-1 2 19 1.29 0.00
1 2 19 1.39 0.00
0 3 19 -0.15 0.00
0 4 0 5.70 0.00
-1 5 0 1.51 0.00
1 5 0 13.02 0.00
0 1 1 -87.34 0.00
2 3 1 -11.86 0.00
1 6 1 -10.31 0.00
3 6 1 -14.48 0.00
0 7 1 2.26 0.00
2 7 1 -8.89 0.00
0 0 2 49.43 0.00
0 2 2 20.07 0.00
5 5 2 -1.23 0.00
-4 6 2 1.46 0.00
-1 7 2 -1.55 0.00
-2 3 3 -0.09 0.00
0 3 3 4.63 0.00
-3 4 3 -2.02 0.00
-1 4 3 -3.41 0.00
1 4 3 -3.14 0.00
-6 9 3 -0.55 0.00
6 9 3 1.41 0.00
1 1 4 -42.69 0.00
0 1 5 54.01 0.00
1 2 5 29.42 0.00
-2 3 5 4.85 0.00
0 3 5 15.41 0.00
2 3 5 5.81 0.00
-3 4 5 -0.16 0.00
1 4 5 3.58 0.00
-1 6 5 -0.03 0.00
2 7 5 2.28 0.00
0 4 6 -5.31 0.00
-1 5 6 -2.21 0.00
1 5 6 -3.54 0.00
0 1 7 1.77 0.00
-1 2 7 1.60 0.00
0 3 7 3.51 0.00
2 3 7 -1.31 0.00
-1 3 8 4.04 0.00
1 3 8 4.39 0.00
0 4 8 -0.24 0.00
-1 5 8 -0.13 0.00
-6 8 8 -2.26 0.00
6 8 8 0.53 0.00
0 10 8 0.12 0.00
0 1 9 -28.13 0.00
-1 2 9 -15.43 0.00
1 2 9 -15.13 0.00
0 3 9 -7.79 0.00
1 4 9 -3.28 0.00
0 5 9 -3.35 0.00
3 6 9 -3.03 0.00
1 1 10 16.65 0.00
0 2 10 12.45 0.00
2 2 10 7.25 0.00
-1 3 10 7.00 0.00
1 3 10 5.28 0.00
3 3 10 2.92 0.00
0 4 10 5.11 0.00
2 4 10 2.52 0.00
1 5 10 4.41 0.00
0 6 10 3.90 0.00
-3 9 10 0.51 0.00
3 9 10 -2.55 0.00
0 3 11 -2.98 0.00
-4 5 11 -3.49 0.00
1 1 12 -4.10 0.00
2 2 12 -1.57 0.00
1 3 12 -1.96 0.00
0 3 13 2.98 0.00
-3 4 13 -0.02 0.00
-1 2 15 -4.07 0.00
-2 7 15 1.68 0.00
2 7 15 0.65 0.00
-2 3 19 -0.74 0.00
2 3 19 -0.50 0.00
0 0 20 -5.14 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 230517)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 0.500 238 61 ' '
2 -0.000 0.500 0.250 7 -1 ' '
3 -0.000 0.500 0.750 7 -1 ' '
4 0.500 0.500 -0.000 238 61 ' '
5 0.500 -0.000 0.250 7 -1 ' '
6 0.500 -0.000 0.750 7 -1 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 4 0 13.733
-1 5 0 17.615
1 5 0 17.615
0 1 1 3.874
2 3 1 12.498
1 6 1 21.251
0 0 2 3.702
0 2 2 7.766
-2 3 3 13.585
0 3 3 11.694
-3 4 3 18.189
-1 4 3 15.258
1 4 3 15.258
1 1 4 8.859
0 1 5 9.902
1 2 5 12.061
-2 3 5 15.547
0 3 5 13.905
2 3 5 15.547
-3 4 5 19.743
1 4 5 17.046
0 4 6 17.841
-1 5 6 21.057
1 5 6 21.057
0 1 7 13.511
-1 2 7 15.192
0 3 7 16.719
2 3 7 18.132
-1 3 8 18.617
1 3 8 18.617
0 4 8 20.535
0 1 9 17.249
-1 2 9 18.627
1 2 9 18.627
0 3 9 19.922
1 4 9 22.324
1 1 10 19.484
0 2 10 20.117
2 2 10 21.336
-1 3 10 21.925
1 3 10 21.925
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL eric393 I 4/m R = 0.15
CELL 12.9890 12.9890 23.8810 90.00 90.00 90.00
SPGR I4/m
# Solvent Accessible Volume = 502
# Electrons Found in S.A.V. = 119
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 1.000 1.000-0.000 ! 4.44 eA-3
Q102 0.500 0.510 0.102 ! 2.20 eA-3
C103 0.500 0.500 0.000 ! 1.16 eA-3
Q104 0.500 0.496 0.180 ! 1.14 eA-3
Q105 1.000 1.000 0.203 ! 0.87 eA-3
Q106 0.500 0.500 0.406 ! 0.83 eA-3
Q107 0.552 0.188-0.001 ! 0.65 eA-3
Q108 0.051 0.045 0.055 ! 0.57 eA-3
Q109 0.440 0.439 0.337 ! 0.55 eA-3
)
;
_shelx_fab_checksum 75570
_exptl_crystal_recrystallization_method 'From reaction solution'
_chemical_properties_physical Efflorescent
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_eric411
_database_code_depnum_ccdc_archive 'CCDC 1998866'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record
;
2020-06-05 deposited with the CCDC. 2020-06-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_eric411
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOFs/MOPs, this compound consistently
deposits as multiple, poorly-diffracting crystals. The data herein
represents the best of several trials.
;
_vrf_PLAT088_eric411
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.59 Note
RESPONSE: Models with only the metal atoms are anisotropic to conserve
better data to parameter ratios proved to be inferior with
exceedingly higher residuals compared to the presented structure.
;
# end Validation Reply Form
_audit_creation_date 2020-06-04
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C90 H70 Cu4 N2 O19'
_chemical_formula_sum 'C90 H70 Cu4 N2 O19'
_chemical_formula_weight 1737.64
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system tetragonal
_space_group_IT_number 87
_space_group_name_H-M_alt 'I 4/m'
_space_group_name_Hall '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
_cell_length_a 12.8590(4)
_cell_length_b 12.8590(4)
_cell_length_c 23.9559(8)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3961.2(3)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 4966
_cell_measurement_temperature 200(2)
_cell_measurement_theta_max 50.37
_cell_measurement_theta_min 3.69
_shelx_estimated_absorpt_T_max 0.878
_shelx_estimated_absorpt_T_min 0.660
_exptl_absorpt_coefficient_mu 1.825
_exptl_absorpt_correction_T_max 0.7500
_exptl_absorpt_correction_T_min 0.5705
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.457
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 1784
_exptl_crystal_size_max 0.248
_exptl_crystal_size_mid 0.182
_exptl_crystal_size_min 0.073
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0297
_diffrn_reflns_av_unetI/netI 0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 10085
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full 50.434
_diffrn_reflns_theta_max 50.434
_diffrn_reflns_theta_min 3.901
_diffrn_ambient_temperature 200.0
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_source ?
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 893
_reflns_number_total 1074
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'Bruker SAINT'
_computing_data_collection 'Bruker APEX2'
_computing_data_reduction 'Bruker SAINT'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 0.754
_refine_diff_density_min -0.441
_refine_diff_density_rms 0.109
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.083
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 163
_refine_ls_number_reflns 1074
_refine_ls_number_restraints 48
_refine_ls_R_factor_all 0.0863
_refine_ls_R_factor_gt 0.0739
_refine_ls_restrained_S_all 1.061
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1549P)^2^+19.7720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2047
_refine_ls_wR_factor_ref 0.2346
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O4 \\sim C13 \\sim N1 \\sim C14 \\sim C15: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
3. Rigid body (RIGU) restrains
O4, C13, N1, C14, C15
with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) O4(0.25) C13(0.25) H13(0.25)
N1(0.25) C14(0.25) H14A(0.25) H14B(0.25) H14C(0.25) C15(0.25) H15A(0.25)
H15B(0.25) H15C(0.25)
5.a Free rotating group:
O4(C13,N1,C14,C15)
5.b Me refined with riding coordinates:
C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
5.c Aromatic/amide H refined with riding coordinates:
C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C13(H13)
5.d Idealised Me refined as rotating group:
C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.500000 0.39491(7) 0.0500(9) Uani 1 4 d S T P A .
Cu2 Cu 0.500000 0.500000 0.28683(7) 0.0534(9) Uani 1 4 d S T P . .
O1 O 0.4563(4) 0.3557(3) 0.38870(17) 0.0585(14) Uani 1 1 d . . . . .
O2 O 0.4285(4) 0.3657(3) 0.29643(17) 0.0588(14) Uani 1 1 d . . . . .
O3 O 0.500000 0.500000 0.500000 0.086(5) Uani 1 8 d S T P . .
C1 C 0.4246(5) 0.3190(5) 0.3426(2) 0.0520(19) Uani 1 1 d . . . . .
C2 C 0.3781(6) 0.2121(6) 0.3441(2) 0.063(2) Uani 1 1 d . . . . .
C3 C 0.3357(7) 0.1685(6) 0.2963(3) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.333713 0.206950 0.262505 0.101 Uiso 1 1 calc R . . . .
C4 C 0.2965(9) 0.0693(8) 0.2983(4) 0.115(4) Uani 1 1 d . . . . .
H4 H 0.266905 0.039794 0.265573 0.138 Uiso 1 1 calc R . . . .
C5 C 0.2992(10) 0.0115(8) 0.3469(3) 0.115(4) Uani 1 1 d . . . . .
H5 H 0.272360 -0.057312 0.347312 0.138 Uiso 1 1 calc R . . . .
C6 C 0.3415(8) 0.0544(7) 0.3956(3) 0.089(3) Uani 1 1 d . . . . .
C7 C 0.3798(7) 0.1552(6) 0.3925(3) 0.073(2) Uani 1 1 d . . . . .
H7 H 0.408167 0.185895 0.425173 0.088 Uiso 1 1 calc R . . . .
C8 C 0.3403(10) 0.0480(9) 0.500000 0.089(4) Uani 1 2 d S T P . .
H8 H 0.330204 0.121193 0.500000 0.107 Uiso 1 2 calc RS T P . .
C9 C 0.3477(9) -0.0060(7) 0.4496(3) 0.094(3) Uani 1 1 d . . . . .
C10 C 0.3594(7) -0.1144(7) 0.4494(3) 0.088(3) Uani 1 1 d . . . . .
H10 H 0.363152 -0.150872 0.414919 0.106 Uiso 1 1 calc R . . . .
C11 C 0.3656(11) -0.1693(10) 0.500000 0.090(4) Uani 1 2 d S T P . .
C12 C 0.3790(13) -0.2846(9) 0.500000 0.104(4) Uani 1 2 d S T P . .
H12A H 0.368525 -0.311428 0.462118 0.155 Uiso 0.5 1 calc GR . . . .
H12B H 0.327927 -0.316148 0.525216 0.155 Uiso 0.5 1 calc GR . . . .
H12C H 0.449346 -0.302031 0.512667 0.155 Uiso 0.5 1 calc GR . . . .
O4 O 0.487(4) 0.489(3) 0.1995(4) 0.081(4) Uani 0.25 1 d . U . A -1
C13 C 0.534(3) 0.543(2) 0.1662(5) 0.083(4) Uani 0.25 1 d G U . A -1
H13 H 0.582563 0.591142 0.181044 0.099 Uiso 0.25 1 calc R . . A -1
N1 N 0.5229(17) 0.5405(13) 0.1097(5) 0.084(5) Uani 0.25 1 d G U . A -1
C14 C 0.450(3) 0.469(3) 0.0836(5) 0.086(5) Uani 0.25 1 d G U . A -1
H14A H 0.452425 0.477850 0.043004 0.129 Uiso 0.25 1 calc R . . A -1
H14B H 0.469593 0.397272 0.093074 0.129 Uiso 0.25 1 calc R . . A -1
H14C H 0.379783 0.483087 0.097174 0.129 Uiso 0.25 1 calc R . . A -1
C15 C 0.582(2) 0.6087(19) 0.0735(8) 0.088(5) Uani 0.25 1 d G U . A -1
H15A H 0.563370 0.595345 0.034503 0.133 Uiso 0.25 1 calc R . . A -1
H15B H 0.566924 0.681284 0.082785 0.133 Uiso 0.25 1 calc R . . A -1
H15C H 0.656716 0.595450 0.078685 0.133 Uiso 0.25 1 calc R . . A -1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0610(11) 0.0610(11) 0.0279(12) 0.000 0.000 0.000
Cu2 0.0675(11) 0.0675(11) 0.0253(12) 0.000 0.000 0.000
O1 0.079(3) 0.065(3) 0.031(3) 0.001(2) 0.000(2) -0.006(2)
O2 0.080(3) 0.065(3) 0.032(3) 0.001(2) -0.003(2) -0.004(2)
O3 0.110(7) 0.110(7) 0.039(8) 0.000 0.000 0.000
C1 0.059(4) 0.065(5) 0.033(4) -0.002(3) 0.001(3) 0.005(4)
C2 0.087(5) 0.067(5) 0.035(4) -0.008(3) -0.007(3) -0.009(4)
C3 0.124(7) 0.077(6) 0.051(5) -0.002(4) -0.022(4) -0.026(5)
C4 0.178(11) 0.114(8) 0.053(6) 0.001(5) -0.038(6) -0.046(7)
C5 0.198(12) 0.094(7) 0.053(6) 0.006(5) -0.016(6) -0.059(7)
C6 0.145(9) 0.083(6) 0.040(5) 0.000(4) -0.001(4) -0.028(6)
C7 0.120(7) 0.070(5) 0.030(4) -0.002(3) -0.005(4) -0.024(4)
C8 0.147(12) 0.081(8) 0.039(7) 0.000 0.000 -0.033(7)
C9 0.144(9) 0.090(7) 0.050(5) 0.001(4) -0.001(4) -0.041(6)
C10 0.131(8) 0.078(6) 0.056(5) 0.001(4) -0.002(4) -0.031(5)
C11 0.120(11) 0.087(9) 0.062(8) 0.000 0.000 -0.024(7)
C12 0.173(14) 0.071(8) 0.066(8) 0.000 0.000 0.007(8)
O4 0.106(12) 0.104(13) 0.033(6) 0.007(7) -0.021(9) 0.039(8)
C13 0.108(12) 0.106(13) 0.034(6) 0.008(7) -0.020(9) 0.038(8)
N1 0.110(12) 0.107(13) 0.035(6) 0.009(7) -0.018(9) 0.038(8)
C14 0.113(13) 0.108(13) 0.038(7) 0.007(8) -0.018(9) 0.037(9)
C15 0.115(13) 0.111(13) 0.040(7) 0.010(8) -0.016(9) 0.034(9)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.589(2) . ?
Cu1 O1 1.944(4) 3_655 ?
Cu1 O1 1.944(4) 4_565 ?
Cu1 O1 1.944(4) 2_665 ?
Cu1 O1 1.944(4) . ?
Cu1 O3 2.5176(16) . ?
Cu2 O2 1.970(5) 4_565 ?
Cu2 O2 1.970(5) 2_665 ?
Cu2 O2 1.970(5) . ?
Cu2 O2 1.970(5) 3_655 ?
Cu2 O4 2.104(10) . ?
O1 C1 1.268(7) . ?
O2 C1 1.260(7) . ?
C1 C2 1.499(10) . ?
C2 C3 1.387(9) . ?
C2 C7 1.371(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(11) . ?
C6 C7 1.388(10) . ?
C6 C9 1.511(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.397(10) . ?
C8 C9 1.397(10) 10_556 ?
C9 C10 1.402(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(10) . ?
C11 C12 1.492(17) . ?
C12 H12A 0.98(4) 10_556 ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12B 0.98(11) 10_556 ?
C12 H12C 0.9800 . ?
C12 H12C 0.98(7) 10_556 ?
O4 C13 1.2165 . ?
C13 H13 0.9500 . ?
C13 N1 1.3625 . ?
N1 C14 1.4535 . ?
N1 C15 1.4501 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu2 85.62(12) 3_655 . ?
O1 Cu1 Cu2 85.62(12) 2_665 . ?
O1 Cu1 Cu2 85.62(12) 4_565 . ?
O1 Cu1 Cu2 85.62(12) . . ?
O1 Cu1 O1 171.2(2) 4_565 3_655 ?
O1 Cu1 O1 89.665(19) . 3_655 ?
O1 Cu1 O1 89.67(2) 2_665 3_655 ?
O1 Cu1 O1 171.2(2) . 2_665 ?
O1 Cu1 O1 89.665(19) . 4_565 ?
O1 Cu1 O1 89.666(19) 2_665 4_565 ?
O1 Cu1 O3 94.38(12) 3_655 . ?
O1 Cu1 O3 94.38(12) . . ?
O1 Cu1 O3 94.38(12) 2_665 . ?
O1 Cu1 O3 94.38(12) 4_565 . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 Cu1 83.30(13) 4_565 . ?
O2 Cu2 Cu1 83.30(13) 2_665 . ?
O2 Cu2 Cu1 83.30(13) 3_655 . ?
O2 Cu2 Cu1 83.30(13) . . ?
O2 Cu2 O2 89.22(3) 2_665 4_565 ?
O2 Cu2 O2 89.22(3) 2_665 3_655 ?
O2 Cu2 O2 166.6(3) . 2_665 ?
O2 Cu2 O2 89.22(3) . 3_655 ?
O2 Cu2 O2 166.6(3) 3_655 4_565 ?
O2 Cu2 O2 89.22(3) . 4_565 ?
O2 Cu2 O4 98.7(15) 3_655 . ?
O2 Cu2 O4 102.3(7) 2_665 . ?
O2 Cu2 O4 94.7(15) 4_565 . ?
O2 Cu2 O4 91.1(7) . . ?
O4 Cu2 Cu1 174.0(6) . . ?
C1 O1 Cu1 121.0(4) . . ?
C1 O2 Cu2 122.6(4) . . ?
O1 C1 C2 116.7(5) . . ?
O2 C1 O1 125.0(6) . . ?
O2 C1 C2 118.3(5) . . ?
C3 C2 C1 120.5(6) . . ?
C7 C2 C1 120.3(6) . . ?
C7 C2 C3 119.2(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(8) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(8) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(8) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C9 122.0(8) . . ?
C7 C6 C5 117.5(7) . . ?
C7 C6 C9 120.5(7) . . ?
C2 C7 C6 122.6(6) . . ?
C2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 H8 120.1 10_556 . ?
C9 C8 C9 119.7(12) 10_556 . ?
C8 C9 C6 118.7(9) . . ?
C8 C9 C10 120.3(8) . . ?
C10 C9 C6 120.9(7) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(8) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C10 119.3(12) . 10_556 ?
C10 C11 C12 120.4(6) 10_556 . ?
C10 C11 C12 120.4(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5(9) . 10_556 ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12B 109(2) . 10_556 ?
C11 C12 H12C 109.5(16) . 10_556 ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12A 135.6 . 10_556 ?
H12A C12 H12B 36.1 . 10_556 ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 10_556 10_556 ?
H12A C12 H12C 109.5 10_556 10_556 ?
H12A C12 H12C 109.5 . . ?
H12A C12 H12C 76.1 . 10_556 ?
H12B C12 H12A 36.1 . 10_556 ?
H12B C12 H12B 76.1 . 10_556 ?
H12B C12 H12C 135.6 . 10_556 ?
H12B C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 10_556 10_556 ?
H12C C12 H12A 76.1 . 10_556 ?
H12C C12 H12B 135.6 . 10_556 ?
H12C C12 H12C 36.1 . 10_556 ?
C13 O4 Cu2 125.0(11) . . ?
O4 C13 H13 117.0 . . ?
O4 C13 N1 126.0 . . ?
N1 C13 H13 117.0 . . ?
C13 N1 C14 120.5 . . ?
C13 N1 C15 121.8 . . ?
C15 N1 C14 117.7 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 8.1(9) . . . . ?
Cu1 O1 C1 C2 -171.2(4) . . . . ?
Cu2 O2 C1 O1 7.0(9) . . . . ?
Cu2 O2 C1 C2 -173.6(4) . . . . ?
Cu2 O4 C13 N1 -176(3) . . . . ?
O1 C1 C2 C3 176.0(7) . . . . ?
O1 C1 C2 C7 -5.8(10) . . . . ?
O2 C1 C2 C3 -3.4(11) . . . . ?
O2 C1 C2 C7 174.8(7) . . . . ?
C1 C2 C3 C4 178.0(8) . . . . ?
C1 C2 C7 C6 -177.4(8) . . . . ?
C2 C3 C4 C5 -0.5(17) . . . . ?
C3 C2 C7 C6 0.8(14) . . . . ?
C3 C4 C5 C6 0.7(19) . . . . ?
C4 C5 C6 C7 -0.1(17) . . . . ?
C4 C5 C6 C9 -179.1(11) . . . . ?
C5 C6 C7 C2 -0.6(15) . . . . ?
C5 C6 C9 C8 -148.6(11) . . . . ?
C5 C6 C9 C10 30.6(16) . . . . ?
C6 C9 C10 C11 179.6(10) . . . . ?
C7 C2 C3 C4 -0.2(14) . . . . ?
C7 C6 C9 C8 32.4(16) . . . . ?
C7 C6 C9 C10 -148.3(10) . . . . ?
C8 C9 C10 C11 -1.1(17) . . . . ?
C9 C6 C7 C2 178.4(9) . . . . ?
C9 C8 C9 C6 -178.8(7) 10_556 . . . ?
C9 C8 C9 C10 2(2) 10_556 . . . ?
C9 C10 C11 C10 0.3(19) . . . 10_556 ?
C9 C10 C11 C12 -179.5(12) . . . . ?
O4 C13 N1 C14 0.0 . . . . ?
O4 C13 N1 C15 180.0 . . . . ?
_shelx_res_file
;
TITL eric411 in I4/m
eric411.res
created by SHELXL-2018/3 at 14:09:29 on 04-Jun-2020
CELL 1.54178 12.859 12.859 23.9559 90 90 90
ZERR 2 0.0004 0.0004 0.0008 0 0 0
LATT 2
SYMM -X,-Y,+Z
SYMM -Y,+X,+Z
SYMM +Y,-X,+Z
SFAC C H Cu N O
UNIT 180 140 8 4 38
SIMU 0.002 0.004 2 O4 C13 N1 C14 C15
RIGU 0.002 0.002 O4 C13 N1 C14 C15
L.S. 20
PLAN 10
SIZE 0.073 0.182 0.248
TEMP -73.15
BIND Cu1 O3
LIST 4
CONF
BOND $H
fmap 2
acta
OMIT 0 0 6
OMIT 0 0 2
REM
REM
REM
WGHT 0.154900 19.772001
FVAR 0.21703
CU1 3 0.500000 0.500000 0.394905 10.25000 0.06100 0.06100 =
0.02795 0.00000 0.00000 0.00000
CU2 3 0.500000 0.500000 0.286830 10.25000 0.06749 0.06749 =
0.02526 0.00000 0.00000 0.00000
O1 5 0.456332 0.355705 0.388702 11.00000 0.07895 0.06526 =
0.03119 0.00053 0.00027 -0.00629
O2 5 0.428534 0.365710 0.296427 11.00000 0.08001 0.06454 =
0.03199 0.00126 -0.00270 -0.00436
O3 5 0.500000 0.500000 0.500000 10.12500 0.10996 0.10996 =
0.03891 0.00000 0.00000 0.00000
C1 1 0.424613 0.318999 0.342632 11.00000 0.05863 0.06463 =
0.03268 -0.00189 0.00142 0.00489
C2 1 0.378121 0.212109 0.344130 11.00000 0.08694 0.06662 =
0.03537 -0.00769 -0.00655 -0.00910
C3 1 0.335651 0.168455 0.296337 11.00000 0.12423 0.07689 =
0.05103 -0.00231 -0.02204 -0.02610
AFIX 43
H3 2 0.333713 0.206950 0.262505 11.00000 -1.20000
AFIX 0
C4 1 0.296477 0.069311 0.298278 11.00000 0.17770 0.11432 =
0.05253 0.00098 -0.03787 -0.04612
AFIX 43
H4 2 0.266905 0.039794 0.265573 11.00000 -1.20000
AFIX 0
C5 1 0.299202 0.011513 0.346914 11.00000 0.19786 0.09372 =
0.05292 0.00643 -0.01564 -0.05906
AFIX 43
H5 2 0.272360 -0.057312 0.347312 11.00000 -1.20000
AFIX 0
C6 1 0.341528 0.054429 0.395579 11.00000 0.14498 0.08295 =
0.04027 0.00023 -0.00143 -0.02840
C7 1 0.379754 0.155179 0.392490 11.00000 0.11951 0.06960 =
0.03036 -0.00155 -0.00481 -0.02400
AFIX 43
H7 2 0.408167 0.185895 0.425173 11.00000 -1.20000
AFIX 0
C8 1 0.340252 0.048001 0.500000 10.50000 0.14664 0.08099 =
0.03933 0.00000 0.00000 -0.03346
AFIX 43
H8 2 0.330204 0.121193 0.500000 10.50000 -1.20000
AFIX 0
C9 1 0.347669 -0.006030 0.449568 11.00000 0.14380 0.08978 =
0.04952 0.00056 -0.00073 -0.04082
C10 1 0.359392 -0.114440 0.449359 11.00000 0.13113 0.07834 =
0.05580 0.00107 -0.00207 -0.03101
AFIX 43
H10 2 0.363152 -0.150872 0.414919 11.00000 -1.20000
AFIX 0
C11 1 0.365595 -0.169346 0.500000 10.50000 0.12045 0.08738 =
0.06221 0.00000 0.00000 -0.02449
C12 1 0.378999 -0.284635 0.500000 10.50000 0.17349 0.07115 =
0.06611 0.00000 0.00000 0.00735
AFIX 137
H12A 2 0.368525 -0.311428 0.462118 10.50000 -1.50000
H12B 2 0.327927 -0.316148 0.525216 10.50000 -1.50000
H12C 2 0.449346 -0.302031 0.512667 10.50000 -1.50000
AFIX 6
PART -1
O4 5 0.487431 0.488550 0.199490 10.25000 0.10629 0.10422 =
0.03277 0.00734 -0.02061 0.03866
C13 1 0.534002 0.542789 0.166229 10.25000 0.10808 0.10578 =
0.03417 0.00783 -0.01957 0.03824
AFIX 43
H13 2 0.582563 0.591142 0.181044 10.25000 -1.20000
AFIX 5
N1 4 0.522901 0.540550 0.109679 10.25000 0.11011 0.10715 =
0.03498 0.00869 -0.01811 0.03767
C14 1 0.450260 0.468850 0.083610 10.25000 0.11275 0.10766 =
0.03771 0.00700 -0.01758 0.03675
AFIX 33
H14A 2 0.452425 0.477850 0.043004 10.25000 -1.50000
H14B 2 0.469593 0.397272 0.093074 10.25000 -1.50000
H14C 2 0.379783 0.483087 0.097174 10.25000 -1.50000
AFIX 5
C15 1 0.582291 0.608679 0.073479 10.25000 0.11484 0.11104 =
0.03950 0.01027 -0.01612 0.03420
AFIX 33
H15A 2 0.563370 0.595345 0.034503 10.25000 -1.50000
H15B 2 0.566924 0.681284 0.082785 10.25000 -1.50000
H15C 2 0.656716 0.595450 0.078685 10.25000 -1.50000
AFIX 0
HKLF 4
REM eric411 in I4/m
REM wR2 = 0.2346, GooF = S = 1.083, Restrained GooF = 1.061 for all data
REM R1 = 0.0739 for 893 Fo > 4sig(Fo) and 0.0863 for all 1074 data
REM 163 parameters refined using 48 restraints
END
WGHT 0.1549 19.7720
REM Highest difference peak 0.754, deepest hole -0.441, 1-sigma level 0.109
Q1 1 0.4863 0.3899 0.3915 11.00000 0.05 0.53
Q2 1 0.5025 0.4007 0.4007 11.00000 0.05 0.53
Q3 1 0.5916 0.7516 0.0496 11.00000 0.05 0.51
Q4 1 0.5181 0.4104 0.2877 11.00000 0.05 0.48
Q5 1 0.2476 -0.1442 0.5000 10.50000 0.05 0.44
Q6 1 0.2557 0.0899 0.3948 11.00000 0.05 0.39
Q7 1 0.4847 0.3802 0.0617 11.00000 0.05 0.37
Q8 1 0.4572 0.3815 0.2909 11.00000 0.05 0.37
Q9 1 0.5000 0.5000 0.0983 10.25000 0.05 0.37
Q10 1 0.5000 0.5000 0.0319 10.25000 0.05 0.36
;
_shelx_res_checksum 2194
_olex2_submission_special_instructions 'No special instructions were received'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_eric398_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1998865'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record
;
2020-04-23 deposited with the CCDC. 2020-06-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_eric398_sq_sq
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOFs/MOPs, this compound consistently
deposits as multiple, poorly-diffracting crystals. The data herein
represents the best of several trials.
;
_vrf_PLAT201_eric398_sq_sq
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 30 Report
RESPONSE: Non-Mo atoms were refined isotropically to retain a reasonable
data to parameter ratio.
;
_vrf_PLAT306_eric398_sq_sq
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O5_2 Check
RESPONSE: This is a central atom assigned as O bridging two Mo atoms.
;
_vrf_PLAT315_eric398_sq_sq
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C25_2 Check
RESPONSE: This is a C atom that is part of an incompletely assigned
solvent molecule.
;
# end Validation Reply Form
_audit_creation_method SHELXL-2018/3
_shelx_SHELXL_version_number 2018/3
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C86 H56 Mo4 O19, C84 H56 Cl Mo4 O16'
_chemical_formula_sum 'C170 H112 Cl Mo8 O35'
_chemical_formula_weight 3517.56
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 12
_space_group_name_H-M_alt 'C 2/m'
_space_group_name_Hall '-C 2y'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
_cell_length_a 12.8297(7)
_cell_length_b 26.2957(15)
_cell_length_c 27.2919(13)
_cell_angle_alpha 90
_cell_angle_beta 101.794(2)
_cell_angle_gamma 90
_cell_volume 9013.0(8)
_cell_formula_units_Z 2
_cell_measurement_temperature 175(2)
_cell_measurement_reflns_used 2019
_cell_measurement_theta_min 3.36
_cell_measurement_theta_max 37.92
_exptl_crystal_description plate
_exptl_crystal_colour orange
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.296
_exptl_crystal_F_000 3530
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.079
_exptl_crystal_size_mid 0.039
_exptl_crystal_size_min 0.039
_exptl_absorpt_coefficient_mu 5.082
_shelx_estimated_absorpt_T_min 0.690
_shelx_estimated_absorpt_T_max 0.826
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.6435
_exptl_absorpt_correction_T_max 0.7479
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 175(2)
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_type CuK\a
_diffrn_source ?
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number 19304
_diffrn_reflns_av_unetI/netI 0.0973
_diffrn_reflns_av_R_equivalents 0.0995
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_theta_min 3.309
_diffrn_reflns_theta_max 40.010
_diffrn_reflns_theta_full 40.010
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total 2825
_reflns_number_gt 2144
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'Bruker APEX2'
_computing_cell_refinement 'Bruker SAINT'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+65.4349P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary iterative
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 2825
_refine_ls_number_parameters 236
_refine_ls_number_restraints 56
_refine_ls_R_factor_all 0.0712
_refine_ls_R_factor_gt 0.0523
_refine_ls_wR_factor_ref 0.1398
_refine_ls_wR_factor_gt 0.1285
_refine_ls_goodness_of_fit_ref 1.054
_refine_ls_restrained_S_all 1.045
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1_1 Mo 0.28196(11) 0.500000 -0.02174(5) 0.0654(6) Uani 1 2 d S T P . .
Mo2_1 Mo 0.11477(11) 0.500000 -0.03615(5) 0.0685(6) Uani 1 2 d S T P . .
O1_1 O 0.2898(6) 0.4423(3) 0.0328(3) 0.062(2) Uiso 1 1 d . U . . .
O2_1 O 0.1141(6) 0.4423(3) 0.0175(3) 0.068(2) Uiso 1 1 d . U . . .
O3_1 O 0.8926(6) 0.4434(3) 0.0911(3) 0.061(2) Uiso 1 1 d . U . . .
O4_1 O 0.7165(6) 0.4436(3) 0.0764(3) 0.059(2) Uiso 1 1 d . U . . .
Cl_1 Cl 0.500000 0.500000 0.000000 0.081(2) Uiso 1 4 d S . P . .
C1_1 C 0.2028(11) 0.4233(5) 0.0407(5) 0.070(4) Uiso 1 1 d . U . . .
C2_1 C 0.2053(10) 0.3828(5) 0.0764(5) 0.064(4) Uiso 1 1 d . U . . .
C3_1 C 0.1177(11) 0.3532(5) 0.0782(5) 0.084(4) Uiso 1 1 d . U . . .
H3_1 H 0.052609 0.359033 0.055109 0.101 Uiso 1 1 calc R U . . .
C4_1 C 0.1239(12) 0.3150(5) 0.1133(5) 0.089(4) Uiso 1 1 d . U . . .
H4_1 H 0.062992 0.294534 0.113403 0.107 Uiso 1 1 calc R U . . .
C5_1 C 0.2176(11) 0.3055(5) 0.1491(5) 0.083(4) Uiso 1 1 d . U . . .
H5_1 H 0.220321 0.279490 0.173465 0.100 Uiso 1 1 calc R U . . .
C6_1 C 0.3062(10) 0.3355(5) 0.1474(5) 0.069(4) Uiso 1 1 d . U . . .
C7_1 C 0.3003(10) 0.3722(5) 0.1113(5) 0.072(4) Uiso 1 1 d . U . . .
H7_1 H 0.362521 0.391164 0.109604 0.086 Uiso 1 1 calc R U . . .
C8_1 C 0.4089(10) 0.3272(5) 0.1852(5) 0.070(4) Uiso 1 1 d . U . . .
C9_1 C 0.4075(11) 0.3165(5) 0.2350(5) 0.078(4) Uiso 1 1 d . U . . .
H9_1 H 0.341350 0.311849 0.245019 0.094 Uiso 1 1 calc R U . . .
C10_1 C 0.5011(11) 0.3126(5) 0.2700(5) 0.079(4) Uiso 1 1 d . U . . .
C11_1 C 0.5981(10) 0.3192(5) 0.2549(5) 0.070(4) Uiso 1 1 d . U . . .
H11_1 H 0.662733 0.316577 0.279059 0.084 Uiso 1 1 calc R U . . .
C12_1 C 0.6019(10) 0.3292(5) 0.2059(5) 0.071(4) Uiso 1 1 d . U . . .
C13_1 C 0.5065(11) 0.3330(5) 0.1708(5) 0.082(4) Uiso 1 1 d . U . . .
H13_1 H 0.507956 0.339705 0.136754 0.099 Uiso 1 1 calc R U . . .
C14_1 C 0.7039(10) 0.3402(5) 0.1900(5) 0.070(4) Uiso 1 1 d . U . . .
C15_1 C 0.7970(10) 0.3136(5) 0.2116(5) 0.073(4) Uiso 1 1 d . U . . .
H15_1 H 0.796210 0.288720 0.236765 0.088 Uiso 1 1 calc R U . . .
C16_1 C 0.8913(11) 0.3247(5) 0.1952(5) 0.083(4) Uiso 1 1 d . U . . .
H16_1 H 0.953853 0.306285 0.209458 0.100 Uiso 1 1 calc R U . . .
C17_1 C 0.8976(10) 0.3604(5) 0.1597(5) 0.074(4) Uiso 1 1 d . U . . .
H17_1 H 0.962925 0.366616 0.149577 0.089 Uiso 1 1 calc R U . . .
C18_1 C 0.8054(10) 0.3877(5) 0.1386(4) 0.061(4) Uiso 1 1 d . U . . .
C19_1 C 0.7115(11) 0.3758(5) 0.1540(5) 0.075(4) Uiso 1 1 d . U . . .
H19_1 H 0.648543 0.393365 0.138641 0.090 Uiso 1 1 calc R U . . .
C20_1 C 0.8066(11) 0.4244(5) 0.0996(5) 0.067(4) Uiso 1 1 d . U . . .
C21_1 C 0.4994(12) 0.3021(5) 0.3238(5) 0.101(5) Uiso 1 1 d . U . . .
H21A_1 H 0.555360 0.277532 0.337330 0.151 Uiso 1 1 calc R U . . .
H21B_1 H 0.429866 0.288035 0.326320 0.151 Uiso 1 1 calc R U . . .
H21C_1 H 0.511693 0.333776 0.343028 0.151 Uiso 1 1 calc R U . . .
Mo1_2 Mo 0.500000 0.39232(5) 0.500000 0.0497(6) Uani 1 2 d S T P . .
Mo2_2 Mo 0.500000 0.31200(5) 0.500000 0.0472(6) Uani 1 2 d S T P . .
O1_2 O 0.3825(5) 0.3944(3) 0.4345(3) 0.048(2) Uiso 1 1 d . U . . .
O2_2 O 0.3794(5) 0.3105(3) 0.4339(2) 0.0405(19) Uiso 1 1 d . U . . .
O3_2 O 0.6150(5) 0.3955(3) 0.4554(3) 0.051(2) Uiso 1 1 d . U . . .
O4_2 O 0.6177(5) 0.3110(3) 0.4551(2) 0.048(2) Uiso 1 1 d . U . . .
O5_2 O 0.500000 0.500000 0.500000 0.096(6) Uiso 1 4 d S . P . .
O6_2 O 0.500000 0.2221(5) 0.500000 0.080(4) Uiso 1 2 d S U P . .
C1_2 C 0.3467(9) 0.3529(5) 0.4144(4) 0.050(3) Uiso 1 1 d . U . . .
C2_2 C 0.2715(9) 0.3548(5) 0.3664(4) 0.061(3) Uiso 1 1 d . U . . .
C3_2 C 0.2180(10) 0.3132(6) 0.3461(5) 0.083(4) Uiso 1 1 d . U . . .
H3_2 H 0.227115 0.281672 0.363358 0.099 Uiso 1 1 calc R U . . .
C4_2 C 0.1482(11) 0.3170(6) 0.2988(5) 0.086(4) Uiso 1 1 d . U . . .
H4_2 H 0.106065 0.288568 0.285493 0.103 Uiso 1 1 calc R U . . .
C5_2 C 0.1409(10) 0.3620(5) 0.2719(5) 0.083(4) Uiso 1 1 d . U . . .
H5_2 H 0.097838 0.363221 0.239159 0.099 Uiso 1 1 calc R U . . .
C6_2 C 0.1955(10) 0.4051(5) 0.2918(5) 0.071(4) Uiso 1 1 d . U . . .
C7_2 C 0.2638(10) 0.4011(5) 0.3402(5) 0.068(4) Uiso 1 1 d . U . . .
H7_2 H 0.303956 0.429724 0.354565 0.082 Uiso 1 1 calc R U . . .
C8_2 C 0.1874(10) 0.4536(5) 0.2636(5) 0.073(4) Uiso 1 1 d . U . . .
C9_2 C 0.1743(10) 0.4553(5) 0.2117(5) 0.076(4) Uiso 1 1 d . U . . .
H9_2 H 0.169175 0.424265 0.193557 0.091 Uiso 1 1 calc R U . . .
C10_2 C 0.1687(13) 0.500000 0.1860(7) 0.066(5) Uiso 1 2 d S U P . .
C11_2 C 0.1507(15) 0.500000 0.1297(7) 0.085(6) Uiso 1 2 d S U P . .
H11A_2 H 0.148830 0.464877 0.117522 0.127 Uiso 0.5 1 calc R U P . .
H11B_2 H 0.082786 0.516703 0.115796 0.127 Uiso 0.5 1 calc R U P . .
H11C_2 H 0.208716 0.518420 0.119088 0.127 Uiso 0.5 1 calc R U P . .
C12_2 C 0.1948(14) 0.500000 0.2888(8) 0.078(6) Uiso 1 2 d S U P . .
H12_2 H 0.205168 0.500000 0.324265 0.094 Uiso 1 2 calc R U P . .
C13_2 C 0.6514(9) 0.3536(5) 0.4427(4) 0.048(3) Uiso 1 1 d . U . . .
C14_2 C 0.7308(9) 0.3557(5) 0.4113(4) 0.054(3) Uiso 1 1 d . U . . .
C15_2 C 0.7922(9) 0.3140(5) 0.4052(4) 0.062(4) Uiso 1 1 d . U . . .
H15_2 H 0.781445 0.282956 0.421374 0.074 Uiso 1 1 calc R U . . .
C16_2 C 0.8676(10) 0.3161(5) 0.3768(5) 0.073(4) Uiso 1 1 d . U . . .
H16_2 H 0.910215 0.287138 0.374066 0.087 Uiso 1 1 calc R U . . .
C17_2 C 0.8826(10) 0.3610(5) 0.3514(5) 0.078(4) Uiso 1 1 d . U . . .
H17_2 H 0.933258 0.362226 0.330443 0.094 Uiso 1 1 calc R U . . .
C18_2 C 0.8218(10) 0.4045(5) 0.3574(5) 0.067(4) Uiso 1 1 d . U . . .
C19_2 C 0.7473(9) 0.4009(4) 0.3869(4) 0.057(3) Uiso 1 1 d . U . . .
H19_2 H 0.705848 0.429961 0.390959 0.069 Uiso 1 1 calc R U . . .
C20_2 C 0.8358(10) 0.4538(5) 0.3316(5) 0.073(4) Uiso 1 1 d . U . . .
C21_2 C 0.8616(10) 0.4535(5) 0.2838(5) 0.080(4) Uiso 1 1 d . U . . .
H21_2 H 0.869763 0.422308 0.267472 0.096 Uiso 1 1 calc R U . . .
C22_2 C 0.8750(14) 0.500000 0.2608(7) 0.073(5) Uiso 1 2 d S U P . .
C23_2 C 0.8962(15) 0.500000 0.2079(7) 0.088(6) Uiso 1 2 d S U P . .
H23A_2 H 0.903726 0.464892 0.197103 0.132 Uiso 0.5 1 calc R U P . .
H23B_2 H 0.836646 0.516321 0.185165 0.132 Uiso 0.5 1 calc R U P . .
H23C_2 H 0.961999 0.518788 0.207474 0.132 Uiso 0.5 1 calc R U P . .
C24_2 C 0.8232(12) 0.500000 0.3549(7) 0.064(5) Uiso 1 2 d S U P . .
H23_2 H 0.805779 0.500000 0.387122 0.077 Uiso 1 2 calc R U P . .
C25_2 C 0.500000 0.1791(10) 0.500000 0.107(7) Uiso 1 2 d S U P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1_1 0.0382(10) 0.1173(15) 0.0393(10) 0.000 0.0050(7) 0.000
Mo2_1 0.0395(11) 0.1271(15) 0.0379(10) 0.000 0.0058(8) 0.000
Mo1_2 0.0606(11) 0.0423(11) 0.0451(10) 0.000 0.0083(8) 0.000
Mo2_2 0.0558(10) 0.0400(11) 0.0439(10) 0.000 0.0057(8) 0.000
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1_1 Mo2_1 2.100(2) . ?
Mo1_1 O4_1 2.107(7) 2_655 ?
Mo1_1 O4_1 2.107(7) 5_665 ?
Mo1_1 O1_1 2.113(8) 6_565 ?
Mo1_1 O1_1 2.113(8) . ?
Mo1_1 Cl_1 2.7385(14) . ?
Mo2_1 O3_1 2.101(7) 2_655 ?
Mo2_1 O3_1 2.101(7) 5_665 ?
Mo2_1 O2_1 2.109(8) 6_565 ?
Mo2_1 O2_1 2.109(8) . ?
O1_1 C1_1 1.282(13) . ?
O2_1 C1_1 1.285(13) . ?
O3_1 C20_1 1.275(12) . ?
O4_1 C20_1 1.301(12) . ?
C1_1 C2_1 1.439(16) . ?
C2_1 C3_1 1.377(15) . ?
C2_1 C7_1 1.413(15) . ?
C3_1 C4_1 1.378(16) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.407(16) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.392(16) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.370(15) . ?
C6_1 C8_1 1.514(16) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.392(16) . ?
C8_1 C13_1 1.396(16) . ?
C9_1 C10_1 1.376(16) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.399(16) . ?
C10_1 C21_1 1.501(17) . ?
C11_1 C12_1 1.374(15) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.395(16) . ?
C12_1 C14_1 1.489(16) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C19_1 1.376(15) . ?
C14_1 C15_1 1.405(15) . ?
C15_1 C16_1 1.403(16) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.362(15) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.404(15) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.391(15) . ?
C18_1 C20_1 1.438(15) . ?
C19_1 H19_1 0.9500 . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
Mo1_2 O1_2 2.090(7) 2_656 ?
Mo1_2 O1_2 2.090(7) . ?
Mo1_2 O3_2 2.099(7) . ?
Mo1_2 O3_2 2.099(7) 2_656 ?
Mo1_2 Mo2_2 2.1121(19) . ?
Mo1_2 O5_2 2.8315(14) . ?
Mo2_2 O2_2 2.124(6) . ?
Mo2_2 O2_2 2.124(6) 2_656 ?
Mo2_2 O4_2 2.131(7) 2_656 ?
Mo2_2 O4_2 2.131(7) . ?
Mo2_2 O6_2 2.364(14) . ?
O1_2 C1_2 1.264(11) . ?
O2_2 C1_2 1.270(11) . ?
O3_2 C13_2 1.271(11) . ?
O4_2 C13_2 1.272(11) . ?
O6_2 C25_2 1.13(2) . ?
C1_2 C2_2 1.459(15) . ?
C2_2 C3_2 1.349(15) . ?
C2_2 C7_2 1.405(15) . ?
C3_2 C4_2 1.416(16) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.385(16) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.385(15) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.431(16) . ?
C6_2 C8_2 1.482(16) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.395(15) . ?
C8_2 C12_2 1.394(14) . ?
C9_2 C10_2 1.363(14) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.51(2) . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C11_2 H11A_2 0.9800 6_565 ?
C11_2 H11B_2 0.9800 6_565 ?
C11_2 H11C_2 0.9800 6_565 ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.460(15) . ?
C14_2 C15_2 1.380(14) . ?
C14_2 C19_2 1.398(14) . ?
C15_2 C16_2 1.361(15) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.401(15) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.411(15) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.374(15) . ?
C18_2 C20_2 1.505(16) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C24_2 1.395(14) . ?
C20_2 C21_2 1.409(16) . ?
C21_2 C22_2 1.400(14) . ?
C21_2 H21_2 0.9500 . ?
C22_2 C23_2 1.52(2) . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C23_2 H23A_2 0.9800 6_565 ?
C23_2 H23B_2 0.9800 6_565 ?
C23_2 H23C_2 0.9800 6_565 ?
C24_2 H23_2 0.9500 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2_1 Mo1_1 O4_1 91.4(2) . 2_655 ?
Mo2_1 Mo1_1 O4_1 91.4(2) . 5_665 ?
O4_1 Mo1_1 O4_1 89.5(4) 2_655 5_665 ?
Mo2_1 Mo1_1 O1_1 91.8(2) . 6_565 ?
O4_1 Mo1_1 O1_1 176.6(3) 2_655 6_565 ?
O4_1 Mo1_1 O1_1 89.3(3) 5_665 6_565 ?
Mo2_1 Mo1_1 O1_1 91.8(2) . . ?
O4_1 Mo1_1 O1_1 89.3(3) 2_655 . ?
O4_1 Mo1_1 O1_1 176.6(3) 5_665 . ?
O1_1 Mo1_1 O1_1 91.8(4) 6_565 . ?
Mo2_1 Mo1_1 Cl_1 178.31(8) . . ?
O4_1 Mo1_1 Cl_1 89.8(2) 2_655 . ?
O4_1 Mo1_1 Cl_1 89.8(2) 5_665 . ?
O1_1 Mo1_1 Cl_1 87.0(2) 6_565 . ?
O1_1 Mo1_1 Cl_1 87.0(2) . . ?
Mo1_1 Mo2_1 O3_1 91.6(2) . 2_655 ?
Mo1_1 Mo2_1 O3_1 91.6(2) . 5_665 ?
O3_1 Mo2_1 O3_1 90.3(4) 2_655 5_665 ?
Mo1_1 Mo2_1 O2_1 91.1(2) . 6_565 ?
O3_1 Mo2_1 O2_1 177.1(3) 2_655 6_565 ?
O3_1 Mo2_1 O2_1 88.8(3) 5_665 6_565 ?
Mo1_1 Mo2_1 O2_1 91.1(2) . . ?
O3_1 Mo2_1 O2_1 88.8(3) 2_655 . ?
O3_1 Mo2_1 O2_1 177.1(3) 5_665 . ?
O2_1 Mo2_1 O2_1 92.0(4) 6_565 . ?
C1_1 O1_1 Mo1_1 118.7(8) . . ?
C1_1 O2_1 Mo2_1 119.5(8) . . ?
C20_1 O3_1 Mo2_1 119.6(8) . 5_665 ?
C20_1 O4_1 Mo1_1 118.8(8) . 5_665 ?
Mo1_1 Cl_1 Mo1_1 180.0 5_665 . ?
O2_1 C1_1 O1_1 118.6(12) . . ?
O2_1 C1_1 C2_1 121.1(12) . . ?
O1_1 C1_1 C2_1 120.2(12) . . ?
C3_1 C2_1 C7_1 117.5(12) . . ?
C3_1 C2_1 C1_1 122.5(12) . . ?
C7_1 C2_1 C1_1 119.9(12) . . ?
C4_1 C3_1 C2_1 120.3(13) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C3_1 C4_1 C5_1 122.1(14) . . ?
C3_1 C4_1 H4_1 118.9 . . ?
C5_1 C4_1 H4_1 118.9 . . ?
C6_1 C5_1 C4_1 117.6(13) . . ?
C6_1 C5_1 H5_1 121.2 . . ?
C4_1 C5_1 H5_1 121.2 . . ?
C7_1 C6_1 C5_1 119.8(13) . . ?
C7_1 C6_1 C8_1 120.3(12) . . ?
C5_1 C6_1 C8_1 119.9(12) . . ?
C6_1 C7_1 C2_1 122.5(12) . . ?
C6_1 C7_1 H7_1 118.8 . . ?
C2_1 C7_1 H7_1 118.8 . . ?
C9_1 C8_1 C13_1 119.3(12) . . ?
C9_1 C8_1 C6_1 120.7(12) . . ?
C13_1 C8_1 C6_1 119.9(12) . . ?
C10_1 C9_1 C8_1 120.5(13) . . ?
C10_1 C9_1 H9_1 119.8 . . ?
C8_1 C9_1 H9_1 119.8 . . ?
C9_1 C10_1 C11_1 119.4(13) . . ?
C9_1 C10_1 C21_1 120.4(13) . . ?
C11_1 C10_1 C21_1 120.2(12) . . ?
C12_1 C11_1 C10_1 121.3(13) . . ?
C12_1 C11_1 H11_1 119.4 . . ?
C10_1 C11_1 H11_1 119.4 . . ?
C11_1 C12_1 C13_1 118.8(13) . . ?
C11_1 C12_1 C14_1 121.9(12) . . ?
C13_1 C12_1 C14_1 119.1(12) . . ?
C12_1 C13_1 C8_1 120.7(13) . . ?
C12_1 C13_1 H13_1 119.7 . . ?
C8_1 C13_1 H13_1 119.7 . . ?
C19_1 C14_1 C15_1 117.4(12) . . ?
C19_1 C14_1 C12_1 122.3(12) . . ?
C15_1 C14_1 C12_1 120.3(12) . . ?
C16_1 C15_1 C14_1 118.5(13) . . ?
C16_1 C15_1 H15_1 120.8 . . ?
C14_1 C15_1 H15_1 120.8 . . ?
C17_1 C16_1 C15_1 123.4(14) . . ?
C17_1 C16_1 H16_1 118.3 . . ?
C15_1 C16_1 H16_1 118.3 . . ?
C16_1 C17_1 C18_1 118.6(13) . . ?
C16_1 C17_1 H17_1 120.7 . . ?
C18_1 C17_1 H17_1 120.7 . . ?
C19_1 C18_1 C17_1 118.0(12) . . ?
C19_1 C18_1 C20_1 121.1(12) . . ?
C17_1 C18_1 C20_1 120.8(12) . . ?
C14_1 C19_1 C18_1 124.2(13) . . ?
C14_1 C19_1 H19_1 117.9 . . ?
C18_1 C19_1 H19_1 117.9 . . ?
O3_1 C20_1 O4_1 118.4(11) . . ?
O3_1 C20_1 C18_1 122.6(12) . . ?
O4_1 C20_1 C18_1 118.5(12) . . ?
C10_1 C21_1 H21A_1 109.5 . . ?
C10_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C10_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
O1_2 Mo1_2 O1_2 177.0(4) 2_656 . ?
O1_2 Mo1_2 O3_2 91.4(3) 2_656 . ?
O1_2 Mo1_2 O3_2 88.4(3) . . ?
O1_2 Mo1_2 O3_2 88.4(3) 2_656 2_656 ?
O1_2 Mo1_2 O3_2 91.4(3) . 2_656 ?
O3_2 Mo1_2 O3_2 175.5(4) . 2_656 ?
O1_2 Mo1_2 Mo2_2 91.5(2) 2_656 . ?
O1_2 Mo1_2 Mo2_2 91.5(2) . . ?
O3_2 Mo1_2 Mo2_2 92.3(2) . . ?
O3_2 Mo1_2 Mo2_2 92.3(2) 2_656 . ?
O1_2 Mo1_2 O5_2 88.5(2) 2_656 . ?
O1_2 Mo1_2 O5_2 88.5(2) . . ?
O3_2 Mo1_2 O5_2 87.7(2) . . ?
O3_2 Mo1_2 O5_2 87.7(2) 2_656 . ?
Mo2_2 Mo1_2 O5_2 180.0 . . ?
Mo1_2 Mo2_2 O2_2 91.07(19) . . ?
Mo1_2 Mo2_2 O2_2 91.07(19) . 2_656 ?
O2_2 Mo2_2 O2_2 177.9(4) . 2_656 ?
Mo1_2 Mo2_2 O4_2 90.73(19) . 2_656 ?
O2_2 Mo2_2 O4_2 90.6(2) . 2_656 ?
O2_2 Mo2_2 O4_2 89.4(2) 2_656 2_656 ?
Mo1_2 Mo2_2 O4_2 90.7(2) . . ?
O2_2 Mo2_2 O4_2 89.4(2) . . ?
O2_2 Mo2_2 O4_2 90.6(2) 2_656 . ?
O4_2 Mo2_2 O4_2 178.5(4) 2_656 . ?
Mo1_2 Mo2_2 O6_2 180.0 . . ?
O2_2 Mo2_2 O6_2 88.93(19) . . ?
O2_2 Mo2_2 O6_2 88.93(19) 2_656 . ?
O4_2 Mo2_2 O6_2 89.27(19) 2_656 . ?
O4_2 Mo2_2 O6_2 89.27(19) . . ?
C1_2 O1_2 Mo1_2 118.9(7) . . ?
C1_2 O2_2 Mo2_2 117.4(7) . . ?
C13_2 O3_2 Mo1_2 117.7(7) . . ?
C13_2 O4_2 Mo2_2 117.5(7) . . ?
C25_2 O6_2 Mo2_2 180.0 . . ?
O1_2 C1_2 O2_2 121.0(10) . . ?
O1_2 C1_2 C2_2 118.4(11) . . ?
O2_2 C1_2 C2_2 120.5(11) . . ?
C3_2 C2_2 C7_2 121.0(12) . . ?
C3_2 C2_2 C1_2 121.9(12) . . ?
C7_2 C2_2 C1_2 116.9(11) . . ?
C2_2 C3_2 C4_2 119.5(14) . . ?
C2_2 C3_2 H3_2 120.2 . . ?
C4_2 C3_2 H3_2 120.2 . . ?
C5_2 C4_2 C3_2 120.3(14) . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C3_2 C4_2 H4_2 119.9 . . ?
C6_2 C5_2 C4_2 121.1(13) . . ?
C6_2 C5_2 H5_2 119.4 . . ?
C4_2 C5_2 H5_2 119.4 . . ?
C5_2 C6_2 C7_2 117.9(12) . . ?
C5_2 C6_2 C8_2 121.6(12) . . ?
C7_2 C6_2 C8_2 120.5(12) . . ?
C2_2 C7_2 C6_2 120.0(12) . . ?
C2_2 C7_2 H7_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C9_2 C8_2 C12_2 117.0(14) . . ?
C9_2 C8_2 C6_2 122.5(12) . . ?
C12_2 C8_2 C6_2 120.5(12) . . ?
C10_2 C9_2 C8_2 122.3(15) . . ?
C10_2 C9_2 H9_2 118.8 . . ?
C8_2 C9_2 H9_2 118.8 . . ?
C9_2 C10_2 C9_2 119.1(18) 6_565 . ?
C9_2 C10_2 C11_2 120.4(9) 6_565 . ?
C9_2 C10_2 C11_2 120.4(9) . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C11_2 H11A_2 109.47(3) . 6_565 ?
H11A_2 C11_2 H11A_2 140.9 . 6_565 ?
H11B_2 C11_2 H11A_2 59.2 . 6_565 ?
H11C_2 C11_2 H11A_2 53.3 . 6_565 ?
C10_2 C11_2 H11B_2 109.5(8) . 6_565 ?
H11A_2 C11_2 H11B_2 59.2 . 6_565 ?
H11B_2 C11_2 H11B_2 53.3 . 6_565 ?
H11C_2 C11_2 H11B_2 140.9 . 6_565 ?
H11A_2 C11_2 H11B_2 109.5 6_565 6_565 ?
C10_2 C11_2 H11C_2 109.5(8) . 6_565 ?
H11A_2 C11_2 H11C_2 53.3 . 6_565 ?
H11B_2 C11_2 H11C_2 140.9 . 6_565 ?
H11C_2 C11_2 H11C_2 59.2 . 6_565 ?
H11A_2 C11_2 H11C_2 109.5 6_565 6_565 ?
H11B_2 C11_2 H11C_2 109.5 6_565 6_565 ?
C8_2 C12_2 C8_2 122.2(19) . 6_565 ?
C8_2 C12_2 H12_2 118.9 . . ?
C8_2 C12_2 H12_2 118.9 6_565 . ?
O4_2 C13_2 O3_2 121.8(10) . . ?
O4_2 C13_2 C14_2 120.4(11) . . ?
O3_2 C13_2 C14_2 117.7(11) . . ?
C15_2 C14_2 C19_2 118.3(11) . . ?
C15_2 C14_2 C13_2 121.5(11) . . ?
C19_2 C14_2 C13_2 120.2(11) . . ?
C16_2 C15_2 C14_2 121.6(12) . . ?
C16_2 C15_2 H15_2 119.2 . . ?
C14_2 C15_2 H15_2 119.2 . . ?
C15_2 C16_2 C17_2 120.2(13) . . ?
C15_2 C16_2 H16_2 119.9 . . ?
C17_2 C16_2 H16_2 119.9 . . ?
C16_2 C17_2 C18_2 119.3(13) . . ?
C16_2 C17_2 H17_2 120.3 . . ?
C18_2 C17_2 H17_2 120.3 . . ?
C19_2 C18_2 C17_2 118.7(12) . . ?
C19_2 C18_2 C20_2 119.8(12) . . ?
C17_2 C18_2 C20_2 121.5(12) . . ?
C18_2 C19_2 C14_2 121.9(12) . . ?
C18_2 C19_2 H19_2 119.1 . . ?
C14_2 C19_2 H19_2 119.1 . . ?
C24_2 C20_2 C21_2 119.9(14) . . ?
C24_2 C20_2 C18_2 120.1(12) . . ?
C21_2 C20_2 C18_2 120.0(12) . . ?
C22_2 C21_2 C20_2 118.9(14) . . ?
C22_2 C21_2 H21_2 120.6 . . ?
C20_2 C21_2 H21_2 120.6 . . ?
C21_2 C22_2 C21_2 121.6(18) 6_565 . ?
C21_2 C22_2 C23_2 119.1(9) 6_565 . ?
C21_2 C22_2 C23_2 119.1(9) . . ?
C22_2 C23_2 H23A_2 109.5 . . ?
C22_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C22_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
C22_2 C23_2 H23A_2 109.47(4) . 6_565 ?
H23A_2 C23_2 H23A_2 140.8 . 6_565 ?
H23B_2 C23_2 H23A_2 60.5 . 6_565 ?
H23C_2 C23_2 H23A_2 51.9 . 6_565 ?
C22_2 C23_2 H23B_2 109.5(9) . 6_565 ?
H23A_2 C23_2 H23B_2 60.5 . 6_565 ?
H23B_2 C23_2 H23B_2 51.9 . 6_565 ?
H23C_2 C23_2 H23B_2 140.8 . 6_565 ?
H23A_2 C23_2 H23B_2 109.5 6_565 6_565 ?
C22_2 C23_2 H23C_2 109.5(8) . 6_565 ?
H23A_2 C23_2 H23C_2 51.9 . 6_565 ?
H23B_2 C23_2 H23C_2 140.8 . 6_565 ?
H23C_2 C23_2 H23C_2 60.5 . 6_565 ?
H23A_2 C23_2 H23C_2 109.5 6_565 6_565 ?
H23B_2 C23_2 H23C_2 109.5 6_565 6_565 ?
C20_2 C24_2 C20_2 120.9(18) . 6_565 ?
C20_2 C24_2 H23_2 119.6 . . ?
C20_2 C24_2 H23_2 119.6 6_565 . ?
_refine_diff_density_max 1.021
_refine_diff_density_min -0.764
_refine_diff_density_rms 0.080
_shelx_res_file
;
TITL cu_eric398_0m_a.res in C2/m
eric398_sq_sq.res
created by SHELXL-2018/3 at 14:08:53 on 23-Apr-2020
CELL 1.54184 12.8297 26.2957 27.2919 90.000 101.794 90.000
ZERR 2.000 0.0007 0.0015 0.0013 0.000 0.002 0.000
LATT 7
SYMM -X, Y, -Z
SFAC C H MO O Cl
UNIT 340 224 16 70 2
OMIT -3 3 8
OMIT -3 7 6
OMIT -3 7 4
OMIT 1 9 0
OMIT 3 7 0
TEMP -98.150
SIZE 0.039 0.039 0.079
L.S. 20
BOND $H
ACTA
SIMU 0.02
FMAP 2
PLAN 10
BIND MO1_2 O5_2
BOND Mo1_2 O5_2
ABIN
WGHT 0.035000 65.434900
FVAR 0.11344
RESI 1
MO1 3 0.281955 0.500000 -0.021740 10.50000 0.03820 0.11732 =
0.03929 0.00000 0.00496 0.00000
MO2 3 0.114768 0.500000 -0.036145 10.50000 0.03947 0.12711 =
0.03788 0.00000 0.00581 0.00000
O1 4 0.289829 0.442299 0.032791 11.00000 0.06178
O2 4 0.114065 0.442296 0.017465 11.00000 0.06759
O3 4 0.892573 0.443364 0.091068 11.00000 0.06135
O4 4 0.716548 0.443586 0.076410 11.00000 0.05906
CL 5 0.500000 0.500000 0.000000 10.25000 0.08070
C1 1 0.202778 0.423290 0.040709 11.00000 0.06957
C2 1 0.205274 0.382800 0.076383 11.00000 0.06381
C3 1 0.117677 0.353170 0.078190 11.00000 0.08383
AFIX 43
H3 2 0.052609 0.359033 0.055109 11.00000 -1.20000
AFIX 0
C4 1 0.123917 0.315042 0.113321 11.00000 0.08902
AFIX 43
H4 2 0.062992 0.294534 0.113403 11.00000 -1.20000
AFIX 0
C5 1 0.217612 0.305501 0.149080 11.00000 0.08308
AFIX 43
H5 2 0.220321 0.279490 0.173465 11.00000 -1.20000
AFIX 0
C6 1 0.306171 0.335542 0.147439 11.00000 0.06891
C7 1 0.300340 0.372185 0.111280 11.00000 0.07161
AFIX 43
H7 2 0.362521 0.391164 0.109604 11.00000 -1.20000
AFIX 0
C8 1 0.408874 0.327186 0.185233 11.00000 0.07010
C9 1 0.407450 0.316501 0.235049 11.00000 0.07813
AFIX 43
H9 2 0.341350 0.311849 0.245019 11.00000 -1.20000
AFIX 0
C10 1 0.501093 0.312627 0.269952 11.00000 0.07890
C11 1 0.598137 0.319157 0.254911 11.00000 0.06989
AFIX 43
H11 2 0.662733 0.316577 0.279059 11.00000 -1.20000
AFIX 0
C12 1 0.601860 0.329226 0.205900 11.00000 0.07100
C13 1 0.506473 0.333046 0.170817 11.00000 0.08246
AFIX 43
H13 2 0.507956 0.339705 0.136754 11.00000 -1.20000
AFIX 0
C14 1 0.703923 0.340177 0.190022 11.00000 0.06972
C15 1 0.797032 0.313600 0.211609 11.00000 0.07329
AFIX 43
H15 2 0.796210 0.288720 0.236765 11.00000 -1.20000
AFIX 0
C16 1 0.891255 0.324653 0.195156 11.00000 0.08303
AFIX 43
H16 2 0.953853 0.306285 0.209458 11.00000 -1.20000
AFIX 0
C17 1 0.897553 0.360360 0.159739 11.00000 0.07386
AFIX 43
H17 2 0.962925 0.366616 0.149577 11.00000 -1.20000
AFIX 0
C18 1 0.805398 0.387729 0.138565 11.00000 0.06103
C19 1 0.711488 0.375800 0.153976 11.00000 0.07468
AFIX 43
H19 2 0.648543 0.393365 0.138641 11.00000 -1.20000
AFIX 0
C20 1 0.806618 0.424388 0.099602 11.00000 0.06737
C21 1 0.499352 0.302077 0.323834 11.00000 0.10070
AFIX 137
H21A 2 0.555360 0.277532 0.337330 11.00000 -1.50000
H21B 2 0.429866 0.288035 0.326320 11.00000 -1.50000
H21C 2 0.511693 0.333776 0.343028 11.00000 -1.50000
AFIX 0
RESI 2
MO1 3 0.500000 0.392321 0.500000 10.50000 0.06059 0.04235 =
0.04512 0.00000 0.00830 0.00000
MO2 3 0.500000 0.312000 0.500000 10.50000 0.05581 0.03996 =
0.04394 0.00000 0.00573 0.00000
O1 4 0.382451 0.394390 0.434524 11.00000 0.04818
O2 4 0.379410 0.310493 0.433880 11.00000 0.04051
O3 4 0.615014 0.395464 0.455353 11.00000 0.05143
O4 4 0.617718 0.310970 0.455089 11.00000 0.04752
O5 4 0.500000 0.500000 0.500000 10.25000 0.09619
O6 4 0.500000 0.222108 0.500000 10.50000 0.07978
C1 1 0.346716 0.352926 0.414362 11.00000 0.05042
C2 1 0.271539 0.354845 0.366439 11.00000 0.06095
C3 1 0.218012 0.313246 0.346092 11.00000 0.08289
AFIX 43
H3 2 0.227115 0.281672 0.363358 11.00000 -1.20000
AFIX 0
C4 1 0.148156 0.317004 0.298802 11.00000 0.08594
AFIX 43
H4 2 0.106065 0.288568 0.285493 11.00000 -1.20000
AFIX 0
C5 1 0.140948 0.361957 0.271878 11.00000 0.08276
AFIX 43
H5 2 0.097838 0.363221 0.239159 11.00000 -1.20000
AFIX 0
C6 1 0.195528 0.405110 0.291844 11.00000 0.07069
C7 1 0.263835 0.401103 0.340207 11.00000 0.06840
AFIX 43
H7 2 0.303956 0.429724 0.354565 11.00000 -1.20000
AFIX 0
C8 1 0.187450 0.453591 0.263649 11.00000 0.07267
C9 1 0.174347 0.455325 0.211672 11.00000 0.07610
AFIX 43
H9 2 0.169175 0.424265 0.193557 11.00000 -1.20000
AFIX 0
C10 1 0.168702 0.500000 0.185950 10.50000 0.06563
C11 1 0.150686 0.500000 0.129677 10.50000 0.08476
AFIX 33
H11A 2 0.148830 0.464877 0.117522 10.50000 -1.50000
H11B 2 0.082786 0.516703 0.115796 10.50000 -1.50000
H11C 2 0.208716 0.518420 0.119088 10.50000 -1.50000
AFIX 0
C12 1 0.194798 0.500000 0.288789 10.50000 0.07817
AFIX 43
H12 2 0.205168 0.500000 0.324265 10.50000 -1.20000
AFIX 0
C13 1 0.651378 0.353592 0.442653 11.00000 0.04754
C14 1 0.730804 0.355735 0.411283 11.00000 0.05375
C15 1 0.792155 0.313973 0.405249 11.00000 0.06168
AFIX 43
H15 2 0.781445 0.282956 0.421374 11.00000 -1.20000
AFIX 0
C16 1 0.867602 0.316142 0.376769 11.00000 0.07274
AFIX 43
H16 2 0.910215 0.287138 0.374066 11.00000 -1.20000
AFIX 0
C17 1 0.882624 0.361036 0.351413 11.00000 0.07796
AFIX 43
H17 2 0.933258 0.362226 0.330443 11.00000 -1.20000
AFIX 0
C18 1 0.821757 0.404456 0.357355 11.00000 0.06703
C19 1 0.747291 0.400902 0.386939 11.00000 0.05722
AFIX 43
H19 2 0.705848 0.429961 0.390959 11.00000 -1.20000
AFIX 0
C20 1 0.835784 0.453846 0.331582 11.00000 0.07307
C21 1 0.861595 0.453524 0.283802 11.00000 0.07967
AFIX 43
H21 2 0.869763 0.422308 0.267472 11.00000 -1.20000
AFIX 0
C22 1 0.874991 0.500000 0.260815 10.50000 0.07311
C23 1 0.896233 0.500000 0.207927 10.50000 0.08802
AFIX 33
H23A 2 0.903726 0.464892 0.197103 10.50000 -1.50000
H23B 2 0.836646 0.516321 0.185165 10.50000 -1.50000
H23C 2 0.961999 0.518788 0.207474 10.50000 -1.50000
AFIX 0
C24 1 0.823177 0.500000 0.354918 10.50000 0.06416
AFIX 43
H23 2 0.805779 0.500000 0.387122 10.50000 -1.20000
AFIX 0
C25 1 0.500000 0.179115 0.500000 10.50000 0.10705
RESI 0
REM #####
REM #####
HKLF 4
REM cu_eric398_0m_a.res in C2/m
REM wR2 = 0.139768, GooF = S = 1.05447, Restrained GooF = 1.04519 for all data
REM R1 = 0.052326 for 2144 Fo > 4sig(Fo) and 0.071207 for all 2825 data
REM 236 parameters refined using 56 restraints
END
WGHT 0.0322 66.9677
REM Highest difference peak 1.021, deepest hole -0.764, 1-sigma level 0.080
Q1 1 0.5000 0.5320 0.0000 10.50000 0.05 1.02
Q2 1 0.4369 0.5000 0.4992 10.50000 0.05 0.91
Q3 1 0.1005 0.4110 0.0127 11.00000 0.05 0.54
Q4 1 0.1004 0.4711 0.0215 11.00000 0.05 0.47
Q5 1 0.2978 0.4155 0.0312 11.00000 0.05 0.45
Q6 1 0.2999 0.4736 0.0359 11.00000 0.05 0.42
Q7 1 0.4487 0.1928 0.5200 11.00000 0.05 0.42
Q8 1 0.9014 0.4130 0.0895 11.00000 0.05 0.40
Q9 1 0.7006 0.4153 0.0701 11.00000 0.05 0.34
Q10 1 0.5000 0.4069 0.5000 10.50000 0.05 0.32
;
_shelx_res_checksum 60326
_shelx_fab_file
;
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-4 0 15 -25.02 0.00
-2 0 15 -9.43 0.00
0 0 15 -13.81 0.00
2 0 15 -9.02 0.00
4 0 15 -9.86 0.00
6 0 15 1.69 0.00
-9 1 15 5.50 0.00
-7 1 15 5.02 0.00
-5 1 15 14.49 0.00
-3 1 15 6.27 0.00
-1 1 15 1.04 0.00
1 1 15 2.46 0.00
3 1 15 7.12 0.00
5 1 15 12.92 0.00
-8 2 15 -12.68 0.00
-6 2 15 -2.45 0.00
-4 2 15 -1.91 0.00
-2 2 15 -0.23 0.00
0 2 15 -7.23 0.00
2 2 15 -2.50 0.00
4 2 15 3.87 0.00
6 2 15 3.74 0.00
-9 3 15 9.69 0.00
-7 3 15 10.45 0.00
-5 3 15 -3.14 0.00
-3 3 15 -4.25 0.00
-1 3 15 2.67 0.00
1 3 15 5.08 0.00
3 3 15 -9.69 0.00
5 3 15 -0.85 0.00
-8 4 15 -5.15 0.00
-6 4 15 -0.68 0.00
-4 4 15 15.47 0.00
-2 4 15 10.69 0.00
0 4 15 -0.48 0.00
2 4 15 -0.71 0.00
4 4 15 8.51 0.00
6 4 15 8.66 0.00
-7 5 15 0.56 0.00
-5 5 15 5.70 0.00
-3 5 15 -2.17 0.00
-1 5 15 -9.85 0.00
1 5 15 -18.69 0.00
3 5 15 -11.88 0.00
5 5 15 0.31 0.00
-8 6 15 5.21 0.00
-6 6 15 7.43 0.00
-4 6 15 -10.97 0.00
-2 6 15 7.85 0.00
0 6 15 -2.18 0.00
2 6 15 6.56 0.00
4 6 15 -3.46 0.00
-7 7 15 2.34 0.00
-5 7 15 4.56 0.00
-3 7 15 2.22 0.00
-1 7 15 -6.59 0.00
1 7 15 -5.06 0.00
3 7 15 4.62 0.00
5 7 15 9.10 0.00
-8 8 15 4.62 0.00
-6 8 15 -8.01 0.00
-4 8 15 11.07 0.00
-2 8 15 -0.67 0.00
0 8 15 -4.82 0.00
2 8 15 -7.71 0.00
4 8 15 -0.56 0.00
-7 9 15 10.22 0.00
-5 9 15 4.38 0.00
-3 9 15 -6.78 0.00
-1 9 15 1.02 0.00
1 9 15 1.26 0.00
3 9 15 -5.14 0.00
5 9 15 -0.82 0.00
-6 10 15 7.56 0.00
-4 10 15 0.02 0.00
-2 10 15 7.14 0.00
0 10 15 -5.22 0.00
2 10 15 5.86 0.00
4 10 15 0.33 0.00
-7 11 15 8.64 0.00
-5 11 15 3.51 0.00
-3 11 15 6.87 0.00
-1 11 15 -2.96 0.00
1 11 15 2.69 0.00
3 11 15 3.44 0.00
-6 12 15 0.33 0.00
-4 12 15 5.77 0.00
-2 12 15 -3.55 0.00
0 12 15 -0.13 0.00
2 12 15 6.80 0.00
-5 13 15 7.34 0.00
-3 13 15 5.47 0.00
-1 13 15 3.75 0.00
1 13 15 4.51 0.00
3 13 15 3.22 0.00
-4 14 15 3.16 0.00
-2 14 15 1.25 0.00
0 14 15 -2.00 0.00
2 14 15 2.31 0.00
-3 15 15 4.04 0.00
-1 15 15 2.64 0.00
1 15 15 3.91 0.00
-2 16 15 -0.17 0.00
0 16 15 -3.23 0.00
-8 0 16 12.15 0.00
-6 0 16 8.67 0.00
-4 0 16 20.47 0.00
-2 0 16 17.93 0.00
0 0 16 6.33 0.00
2 0 16 5.53 0.00
4 0 16 9.46 0.00
-7 1 16 4.71 0.00
-5 1 16 -11.54 0.00
-3 1 16 -12.74 0.00
-1 1 16 -0.86 0.00
1 1 16 0.19 0.00
3 1 16 -3.18 0.00
5 1 16 -9.02 0.00
-8 2 16 5.26 0.00
-6 2 16 4.71 0.00
-4 2 16 -0.54 0.00
-2 2 16 -3.00 0.00
0 2 16 14.84 0.00
2 2 16 8.98 0.00
4 2 16 -3.43 0.00
-7 3 16 -8.57 0.00
-5 3 16 0.20 0.00
-3 3 16 10.83 0.00
-1 3 16 7.13 0.00
1 3 16 -1.61 0.00
3 3 16 4.61 0.00
5 3 16 3.67 0.00
-8 4 16 7.85 0.00
-6 4 16 -3.85 0.00
-4 4 16 0.13 0.00
-2 4 16 -4.58 0.00
0 4 16 2.76 0.00
2 4 16 -8.89 0.00
4 4 16 -10.69 0.00
-7 5 16 -4.95 0.00
-5 5 16 -3.98 0.00
-3 5 16 -2.47 0.00
-1 5 16 6.94 0.00
1 5 16 10.76 0.00
3 5 16 4.32 0.00
5 5 16 -6.33 0.00
-8 6 16 -8.36 0.00
-6 6 16 2.19 0.00
-4 6 16 -4.70 0.00
-2 6 16 -3.08 0.00
0 6 16 -10.94 0.00
2 6 16 -2.91 0.00
4 6 16 -2.15 0.00
-7 7 16 -2.86 0.00
-5 7 16 -11.74 0.00
-3 7 16 -4.41 0.00
-1 7 16 0.56 0.00
1 7 16 4.40 0.00
3 7 16 7.10 0.00
5 7 16 -3.83 0.00
-6 8 16 -10.50 0.00
-4 8 16 -2.04 0.00
-2 8 16 -10.01 0.00
0 8 16 8.98 0.00
2 8 16 1.52 0.00
4 8 16 0.32 0.00
-7 9 16 -10.50 0.00
-5 9 16 -7.44 0.00
-3 9 16 -1.08 0.00
-1 9 16 5.10 0.00
1 9 16 -2.53 0.00
3 9 16 -4.48 0.00
-6 10 16 9.43 0.00
-4 10 16 -9.47 0.00
-2 10 16 1.65 0.00
0 10 16 6.34 0.00
2 10 16 0.98 0.00
4 10 16 -7.41 0.00
-5 11 16 -5.04 0.00
-3 11 16 -1.35 0.00
-1 11 16 1.87 0.00
1 11 16 7.64 0.00
3 11 16 8.27 0.00
-6 12 16 -3.84 0.00
-4 12 16 4.81 0.00
-2 12 16 1.08 0.00
0 12 16 2.25 0.00
2 12 16 0.52 0.00
-5 13 16 6.61 0.00
-3 13 16 -4.46 0.00
-1 13 16 4.43 0.00
1 13 16 -0.49 0.00
-4 14 16 2.02 0.00
-2 14 16 6.76 0.00
0 14 16 9.65 0.00
-3 15 16 2.91 0.00
-1 15 16 0.75 0.00
-8 0 17 13.67 0.00
-6 0 17 4.51 0.00
-4 0 17 -14.32 0.00
-2 0 17 0.27 0.00
0 0 17 -7.54 0.00
2 0 17 -3.48 0.00
4 0 17 -3.25 0.00
-7 1 17 -1.50 0.00
-5 1 17 8.82 0.00
-3 1 17 16.00 0.00
-1 1 17 7.17 0.00
1 1 17 2.13 0.00
3 1 17 4.65 0.00
5 1 17 8.64 0.00
-8 2 17 -6.97 0.00
-6 2 17 -4.56 0.00
-4 2 17 -2.14 0.00
-2 2 17 0.42 0.00
0 2 17 -7.77 0.00
2 2 17 -7.24 0.00
4 2 17 3.99 0.00
-7 3 17 6.60 0.00
-5 3 17 -0.28 0.00
-3 3 17 -0.81 0.00
-1 3 17 -3.18 0.00
1 3 17 -1.53 0.00
3 3 17 -5.62 0.00
5 3 17 -1.34 0.00
-8 4 17 -4.79 0.00
-6 4 17 -4.59 0.00
-4 4 17 9.67 0.00
-2 4 17 10.49 0.00
0 4 17 1.37 0.00
2 4 17 -3.58 0.00
4 4 17 4.23 0.00
-7 5 17 -2.38 0.00
-5 5 17 2.98 0.00
-3 5 17 3.00 0.00
-1 5 17 -7.64 0.00
1 5 17 -11.93 0.00
3 5 17 -13.88 0.00
-6 6 17 4.26 0.00
-4 6 17 -8.30 0.00
-2 6 17 -0.56 0.00
0 6 17 -3.04 0.00
2 6 17 7.75 0.00
4 6 17 1.05 0.00
-7 7 17 -2.24 0.00
-5 7 17 2.42 0.00
-3 7 17 0.93 0.00
-1 7 17 -9.32 0.00
1 7 17 -4.86 0.00
3 7 17 1.04 0.00
-6 8 17 -16.46 0.00
-4 8 17 0.27 0.00
-2 8 17 1.11 0.00
0 8 17 -1.54 0.00
2 8 17 -5.88 0.00
4 8 17 3.39 0.00
-7 9 17 2.46 0.00
-5 9 17 0.12 0.00
-3 9 17 -1.85 0.00
-1 9 17 4.99 0.00
1 9 17 3.20 0.00
3 9 17 -7.72 0.00
-6 10 17 -2.90 0.00
-4 10 17 -3.08 0.00
-2 10 17 7.62 0.00
0 10 17 1.56 0.00
2 10 17 0.61 0.00
-5 11 17 0.18 0.00
-3 11 17 8.82 0.00
-1 11 17 0.57 0.00
1 11 17 2.43 0.00
-4 12 17 4.22 0.00
-2 12 17 0.69 0.00
0 12 17 0.77 0.00
2 12 17 1.41 0.00
-3 13 17 7.01 0.00
-1 13 17 5.85 0.00
1 13 17 0.12 0.00
-2 14 17 3.71 0.00
0 14 17 1.45 0.00
-8 0 18 -3.37 0.00
-6 0 18 -1.91 0.00
-4 0 18 16.18 0.00
-2 0 18 23.65 0.00
0 0 18 14.10 0.00
2 0 18 12.44 0.00
4 0 18 9.78 0.00
-7 1 18 4.72 0.00
-5 1 18 -2.70 0.00
-3 1 18 -6.45 0.00
-1 1 18 0.20 0.00
1 1 18 4.49 0.00
3 1 18 5.45 0.00
-8 2 18 -5.13 0.00
-6 2 18 -4.15 0.00
-4 2 18 2.52 0.00
-2 2 18 -3.84 0.00
0 2 18 6.86 0.00
2 2 18 10.56 0.00
4 2 18 1.91 0.00
-7 3 18 -9.10 0.00
-5 3 18 -2.95 0.00
-3 3 18 5.59 0.00
-1 3 18 8.92 0.00
1 3 18 -5.51 0.00
3 3 18 1.88 0.00
-6 4 18 -5.23 0.00
-4 4 18 -1.05 0.00
-2 4 18 -2.02 0.00
0 4 18 -0.08 0.00
2 4 18 -7.14 0.00
4 4 18 -7.97 0.00
-7 5 18 -3.92 0.00
-5 5 18 -3.02 0.00
-3 5 18 -2.21 0.00
-1 5 18 4.56 0.00
1 5 18 5.09 0.00
3 5 18 0.82 0.00
-6 6 18 2.54 0.00
-4 6 18 -2.24 0.00
-2 6 18 -3.04 0.00
0 6 18 -11.58 0.00
2 6 18 -10.22 0.00
-7 7 18 0.64 0.00
-5 7 18 -5.45 0.00
-3 7 18 -6.46 0.00
-1 7 18 -3.55 0.00
1 7 18 -7.26 0.00
3 7 18 2.21 0.00
-6 8 18 -2.00 0.00
-4 8 18 2.01 0.00
-2 8 18 -5.86 0.00
0 8 18 -1.54 0.00
2 8 18 -4.58 0.00
-5 9 18 -5.59 0.00
-3 9 18 -2.78 0.00
-1 9 18 6.30 0.00
1 9 18 -8.27 0.00
3 9 18 -7.44 0.00
-4 10 18 1.14 0.00
-2 10 18 4.05 0.00
0 10 18 4.15 0.00
2 10 18 -2.70 0.00
-5 11 18 2.04 0.00
-3 11 18 1.06 0.00
-1 11 18 -1.56 0.00
1 11 18 1.28 0.00
-4 12 18 6.20 0.00
-2 12 18 3.82 0.00
0 12 18 -1.46 0.00
-3 13 18 -2.17 0.00
-1 13 18 4.27 0.00
-6 0 19 15.77 0.00
-4 0 19 -7.78 0.00
-2 0 19 -5.75 0.00
0 0 19 -3.34 0.00
2 0 19 4.21 0.00
-7 1 19 -6.69 0.00
-5 1 19 2.58 0.00
-3 1 19 7.18 0.00
-1 1 19 2.12 0.00
1 1 19 8.67 0.00
3 1 19 4.40 0.00
-6 2 19 -0.04 0.00
-4 2 19 -2.26 0.00
-2 2 19 -4.57 0.00
0 2 19 -3.59 0.00
2 2 19 -3.63 0.00
-7 3 19 0.34 0.00
-5 3 19 -1.94 0.00
-3 3 19 -4.51 0.00
-1 3 19 -6.86 0.00
1 3 19 0.76 0.00
3 3 19 -0.65 0.00
-6 4 19 -3.79 0.00
-4 4 19 3.29 0.00
-2 4 19 9.41 0.00
0 4 19 6.65 0.00
2 4 19 0.38 0.00
-7 5 19 -2.86 0.00
-5 5 19 -3.15 0.00
-3 5 19 0.94 0.00
-1 5 19 -2.96 0.00
1 5 19 -1.18 0.00
3 5 19 -7.18 0.00
-6 6 19 3.90 0.00
-4 6 19 -5.35 0.00
-2 6 19 -1.10 0.00
0 6 19 0.27 0.00
2 6 19 7.20 0.00
-5 7 19 0.55 0.00
-3 7 19 2.05 0.00
-1 7 19 -8.89 0.00
1 7 19 -3.11 0.00
-6 8 19 -11.55 0.00
-4 8 19 -6.60 0.00
-2 8 19 -0.76 0.00
0 8 19 -1.76 0.00
2 8 19 -1.35 0.00
-5 9 19 -0.50 0.00
-3 9 19 -1.45 0.00
-1 9 19 1.76 0.00
1 9 19 4.99 0.00
-4 10 19 -4.33 0.00
-2 10 19 -1.77 0.00
0 10 19 -0.31 0.00
-3 11 19 4.97 0.00
-1 11 19 -4.30 0.00
-2 12 19 -4.53 0.00
-6 0 20 -5.96 0.00
-4 0 20 -3.82 0.00
-2 0 20 3.58 0.00
0 0 20 -1.46 0.00
2 0 20 -5.90 0.00
-5 1 20 0.00 0.00
-3 1 20 -14.90 0.00
-1 1 20 -11.78 0.00
1 1 20 -10.97 0.00
3 1 20 -7.08 0.00
-6 2 20 -4.21 0.00
-4 2 20 -3.11 0.00
-2 2 20 -15.21 0.00
0 2 20 -9.57 0.00
2 2 20 -4.01 0.00
-5 3 20 0.82 0.00
-3 3 20 -4.18 0.00
-1 3 20 2.25 0.00
1 3 20 -11.77 0.00
-6 4 20 3.30 0.00
-4 4 20 -2.48 0.00
-2 4 20 -9.15 0.00
0 4 20 -6.32 0.00
2 4 20 -4.80 0.00
-5 5 20 7.32 0.00
-3 5 20 -2.33 0.00
-1 5 20 0.99 0.00
1 5 20 5.60 0.00
-6 6 20 8.39 0.00
-4 6 20 1.75 0.00
-2 6 20 -6.29 0.00
0 6 20 -5.66 0.00
2 6 20 -1.55 0.00
-5 7 20 4.20 0.00
-3 7 20 -5.77 0.00
-1 7 20 -2.47 0.00
1 7 20 0.42 0.00
-4 8 20 2.36 0.00
-2 8 20 -4.23 0.00
0 8 20 -1.04 0.00
-3 9 20 -8.71 0.00
-1 9 20 4.20 0.00
-2 10 20 -0.64 0.00
-6 0 21 8.27 0.00
-4 0 21 -5.79 0.00
-2 0 21 1.91 0.00
0 0 21 1.94 0.00
2 0 21 2.96 0.00
-5 1 21 -7.08 0.00
-3 1 21 7.65 0.00
-1 1 21 6.48 0.00
1 1 21 7.95 0.00
-4 2 21 -1.63 0.00
-2 2 21 3.46 0.00
0 2 21 4.28 0.00
-5 3 21 -4.39 0.00
-3 3 21 -0.19 0.00
-1 3 21 -3.79 0.00
1 3 21 1.45 0.00
-4 4 21 1.46 0.00
-2 4 21 9.37 0.00
0 4 21 8.12 0.00
-5 5 21 -3.12 0.00
-3 5 21 0.51 0.00
-1 5 21 -3.08 0.00
1 5 21 2.66 0.00
-4 6 21 1.76 0.00
-2 6 21 -0.12 0.00
0 6 21 3.90 0.00
-3 7 21 5.63 0.00
-1 7 21 -4.99 0.00
-2 8 21 1.79 0.00
-4 0 22 0.50 0.00
-2 0 22 4.88 0.00
0 0 22 3.98 0.00
-3 1 22 -4.10 0.00
-1 1 22 -2.80 0.00
-4 2 22 6.05 0.00
-2 2 22 -2.98 0.00
0 2 22 -1.62 0.00
-3 3 22 0.59 0.00
-1 3 22 9.17 0.00
-4 4 22 1.07 0.00
-2 4 22 -1.19 0.00
-3 5 22 3.33 0.00
-1 5 22 4.79 0.00
3 7 0 39.85 0.00
1 9 0 36.69 0.00
6 18 0 -9.87 0.00
3 21 0 0.36 0.00
0 22 0 13.26 0.00
0 0 1 23.77 0.00
10 6 1 -3.72 0.00
9 11 1 -1.79 0.00
8 14 1 -4.51 0.00
6 18 1 -2.50 0.00
3 21 1 -0.41 0.00
0 22 1 1.92 0.00
-10 8 2 2.96 0.00
5 19 2 0.13 0.00
4 20 2 3.47 0.00
3 21 2 -0.75 0.00
0 22 2 16.84 0.00
10 4 3 2.45 0.00
-10 8 3 5.79 0.00
5 19 3 4.93 0.00
4 20 3 1.81 0.00
-3 21 3 2.45 0.00
10 0 4 -2.47 0.00
10 2 4 -4.45 0.00
-3 7 4 32.53 0.00
-10 8 4 -1.03 0.00
9 9 4 1.51 0.00
-3 21 4 4.92 0.00
-10 8 5 5.86 0.00
8 12 5 1.94 0.00
-6 18 5 1.06 0.00
-3 21 5 5.66 0.00
-3 7 6 29.58 0.00
9 7 6 -3.44 0.00
-10 8 6 -5.38 0.00
-6 18 6 0.11 0.00
-5 19 6 0.74 0.00
-4 20 6 9.58 0.00
1 21 6 -3.86 0.00
9 5 7 2.11 0.00
-10 8 7 6.18 0.00
-5 19 7 -2.71 0.00
-1 21 7 -3.96 0.00
-3 3 8 3.17 0.00
9 3 8 -5.81 0.00
-8 14 8 -3.17 0.00
4 18 8 -1.21 0.00
3 19 8 13.06 0.00
8 8 9 1.78 0.00
-9 11 9 0.57 0.00
-2 20 9 2.76 0.00
-10 6 10 -0.42 0.00
8 6 10 -6.31 0.00
7 11 10 -2.80 0.00
8 4 11 3.72 0.00
-7 15 11 0.03 0.00
4 16 11 -7.46 0.00
-3 19 11 8.04 0.00
1 19 11 0.91 0.00
-10 2 12 -0.83 0.00
-9 9 12 -0.48 0.00
-8 12 12 -2.23 0.00
-5 17 12 8.69 0.00
7 5 13 -2.50 0.00
6 10 13 0.49 0.00
-2 18 13 -1.33 0.00
0 18 13 -2.92 0.00
7 1 14 0.11 0.00
-9 7 14 5.27 0.00
6 8 14 2.53 0.00
-7 13 14 -2.54 0.00
3 15 14 -1.22 0.00
2 16 14 -3.02 0.00
-3 17 14 -3.53 0.00
-9 5 15 -3.63 0.00
6 6 15 -3.29 0.00
4 12 15 5.43 0.00
-5 15 15 -4.01 0.00
6 0 16 5.77 0.00
-9 1 16 5.10 0.00
6 2 16 -2.33 0.00
-9 3 16 -2.47 0.00
-8 8 16 -0.73 0.00
-7 11 16 -2.97 0.00
2 14 16 1.42 0.00
1 15 16 -0.08 0.00
5 5 17 -2.31 0.00
-8 6 17 -1.04 0.00
3 11 17 -1.40 0.00
-5 13 17 3.72 0.00
-4 14 17 2.20 0.00
-8 4 18 1.87 0.00
4 6 18 -7.28 0.00
-6 10 18 13.52 0.00
4 0 19 -2.59 0.00
4 2 19 -0.17 0.00
3 7 19 2.80 0.00
1 11 19 3.37 0.00
-7 1 20 8.06 0.00
3 3 20 -6.07 0.00
1 9 20 0.73 0.00
-4 10 20 -0.44 0.00
0 10 20 5.26 0.00
-6 2 21 -3.34 0.00
2 2 21 -1.58 0.00
-4 8 21 -3.05 0.00
0 8 21 2.42 0.00
-5 1 22 6.53 0.00
0 4 22 -2.98 0.00
-2 6 22 0.20 0.00
-2 0 23 -6.58 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 30118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.031 -0.000 0.500 908 216 ' '
2 -0.015 0.250 -0.000 461 128 ' '
3 0.242 0.500 0.500 907 216 ' '
4 0.485 0.750 -0.000 460 128 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
3 7 0 16.006
1 9 0 15.718
0 0 1 1.654
-3 7 4 16.500
-3 7 6 17.753
-3 3 8 16.171
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL eric398_sqC 2/m R = 0.12
CELL 12.8297 26.2957 27.2919 90.00 101.79 90.00
SPGR C2/m
# Solvent Accessible Volume = 2676
# Electrons Found in S.A.V. = 687
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.500 0.141 0.502 ! 3.53 eA-3
C102 1.000 0.414 0.502 ! 3.47 eA-3
Q103 0.115 0.336 0.462 ! 2.88 eA-3
C104 0.237 0.502 0.484 ! 2.75 eA-3
C105 0.207 0.501 0.438 ! 2.63 eA-3
C106 0.512 0.500 0.234 ! 2.17 eA-3
C107 0.519 0.500 0.266 ! 2.15 eA-3
C108 0.750 0.250-0.000 ! 2.14 eA-3
C109 0.012 0.126 0.037 ! 2.05 eA-3
Q110 1.000 0.031-0.003 ! 1.79 eA-3
C111 0.507 0.499 0.336 ! 1.73 eA-3
Q112 0.599 0.499 0.438 ! 1.61 eA-3
C113 0.713 0.304 0.030 ! 1.60 eA-3
C114 0.474 0.445 0.745 ! 1.34 eA-3
C115 0.407 0.269 0.050 ! 1.26 eA-3
Q116 0.556 0.501 0.500 ! 1.20 eA-3
C117 0.506 0.476 0.140 ! 1.11 eA-3
C118 0.507 0.462 0.158 ! 1.09 eA-3
Q119 0.816 0.501 0.031 ! 1.07 eA-3
Q120 1.000 0.078 0.504 ! 0.98 eA-3
Q121 0.607 0.085 0.017 ! 0.93 eA-3
Q122 0.030 0.162 0.509 ! 0.88 eA-3
Q123 0.500 0.234 0.497 ! 0.86 eA-3
Q124 0.105 0.475 0.951 ! 0.85 eA-3
Q125 0.792 0.031 0.028 ! 0.85 eA-3
Q126 0.426 0.496 0.430 ! 0.85 eA-3
C127 0.015 0.068 0.319 ! 0.84 eA-3
Q128 0.544 0.381 0.493 ! 0.81 eA-3
C129 0.919 0.182 0.015 ! 0.79 eA-3
Q130 0.787 0.017 0.959 ! 0.77 eA-3
Q131 0.032 0.201 0.507 ! 0.73 eA-3
Q132 0.393 0.374 0.011 ! 0.65 eA-3
Q133 0.391 0.089 0.085 ! 0.62 eA-3
Q134 0.629 0.498 0.133 ! 0.59 eA-3
Q135 0.204 0.088 0.967 ! 0.55 eA-3
Q136 1.001 0.175 0.665 ! 0.53 eA-3
C137 0.442 0.089 0.555 ! 0.53 eA-3
Q138 0.845 0.497 0.203 ! 0.52 eA-3
)
;
_shelx_fab_checksum 22923
_chemical_properties_physical Efflorescent,Oxygen-sensitive