# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_242
_database_code_depnum_ccdc_archive 'CCDC 2292408'
loop_
_audit_author_name
_audit_author_address
'Ya Lee'
;Beijing University of Civil Engineering and Architecture
China
;
_audit_update_record             
;
2024-01-06 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2024-01-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H6 Co0.56 Mn0.44 O6'
_chemical_formula_sum            'C4 H6 Co0.56 Mn0.44 O6'
_chemical_formula_weight         207.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mn Co Cl O C H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   14.4552(7)
_cell_length_b                   14.4552(7)
_cell_length_c                   14.8584(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2688.8(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    1914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2990
_cell_measurement_theta_min      2.8060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1874
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4275
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.451
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9748
_diffrn_measured_fraction_theta_max 0.9223
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00 110.00   0.50    2.70    --   20.00  54.00 150.00  198
  2  ω    -71.00 -44.00   0.50    2.70    --   20.00  54.00  60.00   54
  3  ω    -35.00 -10.00   0.50    2.70    --   20.00  54.00  60.00   50
  4  ω     -7.00 110.00   0.50    2.70    --   20.00  54.00  60.00  234
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0558311000
_diffrn_orient_matrix_UB_12      0.0196054000
_diffrn_orient_matrix_UB_13      0.0009206000
_diffrn_orient_matrix_UB_21      0.0089512000
_diffrn_orient_matrix_UB_22      0.0511841000
_diffrn_orient_matrix_UB_23      0.0125077000
_diffrn_orient_matrix_UB_31      -0.0035429000
_diffrn_orient_matrix_UB_32      -0.0142230000
_diffrn_orient_matrix_UB_33      0.0460847000
_diffrn_oxdiff_digest_frames     
;
014ef90d7ed91d0eb8d15541663d282a77000263d04
;
_diffrn_oxdiff_digest_hkl        
;
010668f13d7900cfbedc2e145a0931a84962c6
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1429
_reflns_number_total             1686
_reflns_odcompleteness_completeness 97.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         0.784
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.077
_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/[σ²(Fo²)+(0.0369P)²+5.9968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Mn1) = Uanis(Co1)
3. Others
 Fixed Sof: Mn1(0.44) Co1(0.56)
4.a Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
4.b Ternary CH refined with riding coordinates:
 C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mn1 Mn 0.6806(11) 0.9440(10) 0.6126(11) 0.0126(6) Uani 0.44 1 d . . P A 1
O1 O 0.56960(14) 0.83063(13) 0.51898(12) 0.0212(4) Uani 1 1 d . . . . .
O4 O 0.35582(15) 0.93860(13) 0.44563(12) 0.0212(4) Uani 1 1 d . . . . .
O3 O 0.44359(14) 0.92833(14) 0.32700(12) 0.0197(4) Uani 1 1 d . . . . .
O2 O 0.62420(13) 0.90318(14) 0.38351(12) 0.0221(4) Uani 1 1 d . . . . .
O2W O 0.54739(15) 0.86091(15) 0.70029(13) 0.0256(4) Uani 1 1 d . . . . .
H2WA H 0.5901 0.8894 0.7432 0.038 Uiso 1 1 d GR . . A .
H2WB H 0.4913 0.8596 0.6799 0.038 Uiso 1 1 d GR . . . .
O1W O 0.79524(15) 0.98534(15) 0.50174(13) 0.0255(4) Uani 1 1 d . . . . .
H1WA H 0.8478 1.0546 0.5023 0.038 Uiso 1 1 d GR . . A .
H1WB H 0.7647 0.9732 0.4467 0.038 Uiso 1 1 d GR . . . .
C1 C 0.55594(17) 0.83332(17) 0.43623(16) 0.0144(4) Uani 1 1 d . . . . .
C4 C 0.39221(17) 0.89145(17) 0.39844(16) 0.0132(4) Uani 1 1 d . . . . .
C3 C 0.36441(16) 0.77928(16) 0.43057(16) 0.0120(4) Uani 1 1 d . . . . .
H3 H 0.3644 0.7790 0.4965 0.014 Uiso 1 1 calc R . . . .
C2 C 0.44747(16) 0.74953(17) 0.39772(16) 0.0125(4) Uani 1 1 d . . . . .
H2 H 0.4505 0.7518 0.3318 0.015 Uiso 1 1 calc R . . . .
Co1 Co 0.6791(8) 0.9509(7) 0.6066(8) 0.0126(6) Uani 0.56 1 d . . P A 2

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
Mn1 0.0150(3) 0.0113(10) 0.0130(13) 0.0025(7) -0.0015(6) 0.0077(5)
O1 0.0208(9) 0.0170(8) 0.0182(10) -0.0010(7) -0.0038(7) 0.0038(7)
O4 0.0306(9) 0.0178(8) 0.0216(10) 0.0010(7) 0.0046(7) 0.0169(7)
O3 0.0199(8) 0.0226(8) 0.0194(9) 0.0073(7) 0.0061(6) 0.0127(7)
O2 0.0154(8) 0.0206(8) 0.0251(10) 0.0080(7) 0.0015(7) 0.0052(7)
O2W 0.0242(9) 0.0294(10) 0.0250(10) 0.0020(8) 0.0030(7) 0.0149(8)
O1W 0.0239(9) 0.0266(10) 0.0246(11) 0.0072(8) 0.0008(7) 0.0116(8)
C1 0.0143(10) 0.0130(10) 0.0186(12) 0.0000(8) -0.0009(8) 0.0089(8)
C4 0.0089(9) 0.0104(9) 0.0182(12) 0.0002(8) -0.0018(8) 0.0032(8)
C3 0.0112(9) 0.0113(9) 0.0148(12) -0.0006(7) 0.0001(7) 0.0067(8)
C2 0.0087(9) 0.0109(9) 0.0173(12) -0.0005(8) -0.0010(7) 0.0046(8)
Co1 0.0150(3) 0.0113(10) 0.0130(13) 0.0025(7) -0.0015(6) 0.0077(5)

_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
Mn1 O1 2.137(14) . ?
Mn1 O4 2.192(15) 10_676 ?
Mn1 O3 2.061(15) 5_665 ?
Mn1 O2 2.114(15) 5_665 ?
Mn1 O2W 2.130(15) . ?
Mn1 O1W 2.197(17) . ?
O1 C1 1.249(3) . ?
O1 Co1 2.115(10) . ?
O4 Mn1 2.192(15) 10_676 ?
O4 C4 1.262(3) . ?
O4 Co1 2.052(10) 10_676 ?
O3 Mn1 2.061(15) 9_564 ?
O3 C4 1.252(3) . ?
O3 Co1 2.197(10) 9_564 ?
O2 Mn1 2.114(15) 9_564 ?
O2 C1 1.269(3) . ?
O2 Co1 2.141(11) 9_564 ?
O2W H2WA 0.8390 . ?
O2W H2WB 0.8561 . ?
O2W Co1 2.186(10) . ?
O1W H1WA 0.9054 . ?
O1W H1WB 0.9036 . ?
O1W Co1 2.158(12) . ?
C1 C2 1.534(3) . ?
C4 C3 1.538(3) . ?
C3 H3 0.9800 . ?
C3 C2 1.543(3) . ?
C3 C2 1.548(3) 2_665 ?
C2 C3 1.548(3) 3_565 ?
C2 H2 0.9800 . ?
Co1 O4 2.053(10) 10_676 ?
Co1 O3 2.197(10) 5_665 ?
Co1 O2 2.141(11) 5_665 ?

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 Mn1 O4 87.6(6) . 10_676 ?
O1 Mn1 O1W 84.0(6) . . ?
O4 Mn1 O1W 86.2(5) 10_676 . ?
O3 Mn1 O1 96.4(6) 5_665 . ?
O3 Mn1 O4 171.2(8) 5_665 10_676 ?
O3 Mn1 O2 89.3(6) 5_665 5_665 ?
O3 Mn1 O2W 88.1(5) 5_665 . ?
O3 Mn1 O1W 86.4(7) 5_665 . ?
O2 Mn1 O1 168.7(9) 5_665 . ?
O2 Mn1 O4 88.3(6) 5_665 10_676 ?
O2 Mn1 O2W 89.4(7) 5_665 . ?
O2 Mn1 O1W 106.2(5) 5_665 . ?
O2W Mn1 O1 81.1(4) . . ?
O2W Mn1 O4 100.3(7) . 10_676 ?
O2W Mn1 O1W 163.4(8) . . ?
C1 O1 Mn1 133.4(4) . . ?
C1 O1 Co1 130.2(3) . . ?
C4 O4 Mn1 121.7(5) . 10_676 ?
C4 O4 Co1 122.8(4) . 10_676 ?
C4 O3 Mn1 138.8(5) . 9_564 ?
C4 O3 Co1 139.7(3) . 9_564 ?
C1 O2 Mn1 127.7(5) . 9_564 ?
C1 O2 Co1 131.0(3) . 9_564 ?
Mn1 O2W H2WA 87.2 . . ?
Mn1 O2W H2WB 112.0 . . ?
H2WA O2W H2WB 137.5 . . ?
Co1 O2W H2WA 89.0 . . ?
Co1 O2W H2WB 108.7 . . ?
Mn1 O1W H1WA 113.4 . . ?
Mn1 O1W H1WB 113.4 . . ?
H1WA O1W H1WB 106.3 . . ?
Co1 O1W H1WA 112.0 . . ?
Co1 O1W H1WB 111.1 . . ?
O1 C1 O2 124.1(2) . . ?
O1 C1 C2 117.2(2) . . ?
O2 C1 C2 118.6(2) . . ?
O4 C4 C3 115.9(2) . . ?
O3 C4 O4 124.1(2) . . ?
O3 C4 C3 119.9(2) . . ?
C4 C3 H3 108.3 . . ?
C4 C3 C2 108.70(18) . 2_665 ?
C4 C3 C2 111.47(18) . . ?
C2 C3 H3 108.3 . . ?
C2 C3 H3 108.3 2_665 . ?
C2 C3 C2 111.7(2) . 2_665 ?
C1 C2 C3 111.70(18) . 3_565 ?
C1 C2 C3 107.01(18) . . ?
C1 C2 H2 109.6 . . ?
C3 C2 C3 109.3(2) . 3_565 ?
C3 C2 H2 109.6 . . ?
C3 C2 H2 109.6 3_565 . ?
O1 Co1 O3 93.1(4) . 5_665 ?
O1 Co1 O2 167.5(6) . 5_665 ?
O1 Co1 O2W 80.3(3) . . ?
O1 Co1 O1W 85.5(4) . . ?
O4 Co1 O1 91.9(4) 10_676 . ?
O4 Co1 O3 172.6(5) 10_676 5_665 ?
O4 Co1 O2 91.3(4) 10_676 5_665 ?
O4 Co1 O2W 102.9(5) 10_676 . ?
O4 Co1 O1W 90.8(4) 10_676 . ?
O2 Co1 O3 85.1(4) 5_665 5_665 ?
O2 Co1 O2W 87.2(4) 5_665 . ?
O2 Co1 O1W 106.6(4) 5_665 . ?
O2W Co1 O3 83.4(3) . 5_665 ?
O1W Co1 O3 84.1(4) . 5_665 ?
O1W Co1 O2W 160.5(5) . . ?

_shelx_SHELXL_version_number     2014/7

_iucr_refine_instructions_details 
;

    exp_242.res created by SHELXL-2014/7

TITL exp_242_a.res in R-3
REM Old TITL
REM SHELXT solution in R-3
REM R1 0.101, Rweak 0.006, Alpha 0.027, Orientation as input
REM Formula found by SHELXT: C4 Cl6 Cd
CELL 0.71073 14.4552 14.4552 14.8584 90 90 120
ZERR 18 0.0007 0.0007 0.0009 0 0 0
LATT 3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SFAC C H Co Mn O
UNIT 72 108 10.08 7.92 108
EADP Mn1 Co1
 
L.S. 14
PLAN  5
BOND $H
list 4
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\exp_242.hkl">
REM </olex2.extras>
 
WGHT    0.036900    5.996800
FVAR       0.19386
PART 1
MN1   4    0.680644    0.943976    0.612618    10.44000    0.01499    0.01128 =
         0.01297    0.00246   -0.00147    0.00772
PART 0
O1    5    0.569598    0.830632    0.518981    11.00000    0.02085    0.01704 =
         0.01816   -0.00105   -0.00375    0.00384
O4    5    0.355819    0.938598    0.445627    11.00000    0.03057    0.01777 =
         0.02161    0.00103    0.00461    0.01693
O3    5    0.443594    0.928328    0.326995    11.00000    0.01988    0.02258 =
         0.01943    0.00730    0.00614    0.01269
O2    5    0.624202    0.903181    0.383515    11.00000    0.01544    0.02061 =
         0.02508    0.00799    0.00147    0.00520
O2W   5    0.547386    0.860905    0.700291    11.00000    0.02422    0.02943 =
         0.02502    0.00195    0.00298    0.01491
AFIX   7
H2WA  2    0.590150    0.889367    0.743222    11.00000   -1.50000
H2WB  2    0.491342    0.859586    0.679921    11.00000   -1.50000
AFIX   0
O1W   5    0.795238    0.985345    0.501736    11.00000    0.02391    0.02664 =
         0.02459    0.00725    0.00077    0.01163
AFIX   7
H1WA  2    0.847818    1.054635    0.502257    11.00000   -1.50000
H1WB  2    0.764708    0.973245    0.446716    11.00000   -1.50000
AFIX   0
C1    1    0.555944    0.833322    0.436231    11.00000    0.01432    0.01299 =
         0.01856   -0.00002   -0.00092    0.00893
C4    1    0.392214    0.891447    0.398439    11.00000    0.00886    0.01041 =
         0.01817    0.00020   -0.00176    0.00320
C3    1    0.364413    0.779276    0.430570    11.00000    0.01125    0.01135 =
         0.01475   -0.00058    0.00005    0.00667
AFIX  13
H3    2    0.364382    0.778998    0.496525    11.00000   -1.20000
AFIX   0
C2    1    0.447474    0.749530    0.397724    11.00000    0.00869    0.01093 =
         0.01733   -0.00054   -0.00104    0.00456
AFIX  13
H2    2    0.450527    0.751787    0.331822    11.00000   -1.20000
AFIX   0
PART 2
CO1   3    0.679114    0.950942    0.606591    10.56000    0.01499    0.01128 =
         0.01297    0.00246   -0.00147    0.00772
HKLF 4
 
REM  exp_242_a.res in R-3
REM R1 =  0.0302 for    1429 Fo > 4sig(Fo)  and  0.0380 for all    1686 data
REM    105 parameters refined using      0 restraints
 
END  
     
WGHT      0.0370      5.9832 

REM Highest difference peak  0.784,  deepest hole -0.483,  1-sigma level  0.096
Q1    1   0.3333  0.6667  0.6667  10.16667  0.05    0.78
Q2    1   0.4984  0.7870  0.4159  11.00000  0.05    0.50
Q3    1   0.3755  0.8332  0.4146  11.00000  0.05    0.50
Q4    1   0.4563  0.7492  0.2789  11.00000  0.05    0.46
Q5    1   0.7236  0.9457  0.4675  11.00000  0.05    0.42

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0302 for 1429 Fo > 4sig(Fo) and 0.0380 for all 4275 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.78, deepest hole -0.48
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0380
  REM R1_gt = 0.0302
  REM wR_ref = 0.0831
  REM GOOF = 1.077
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 4275
  REM Reflections_gt = 1429
  REM Parameters = n/a
  REM Hole = -0.48
  REM Peak = 0.78
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.876
