# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_Cr2Cl4CHSiMe3dme2
_database_code_depnum_ccdc_archive 'CCDC 2006641'
loop_
_audit_author_name
_audit_author_address
'Takashi Kurogi'
;Okayama University
Japan
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_audit_creation_date             2019-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C12 H30 Cl4 Cr2 O4 Si, 0.5(C6 H14)'
_chemical_formula_sum            'C15 H37 Cl4 Cr2 O4 Si'
_chemical_formula_weight         555.33

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.5229(16)
_cell_length_b                   20.072(5)
_cell_length_c                   10.299(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.225(3)
_cell_angle_gamma                90
_cell_volume                     1307.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14655
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         3.364
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_wavelength     0.71075
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                5317
_reflns_number_total             5984
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 2189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5984
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          SQUEEZE
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Cr1 Cr 0.86557(9) 0.11258(3) 0.65447(6) 0.01605(13) Uani 1 1 d . . . . .
Cr2 Cr 0.77500(9) 0.20303(3) 0.43119(6) 0.01520(13) Uani 1 1 d . . . . .
Cl1 Cl 0.97610(14) 0.00321(5) 0.67141(10) 0.0230(2) Uani 1 1 d . . . . .
Cl2 Cl 0.76442(14) 0.22892(5) 0.65870(9) 0.01945(19) Uani 1 1 d . . . . .
Cl3 Cl 1.10125(13) 0.14987(5) 0.52760(9) 0.01873(19) Uani 1 1 d . . . . .
Cl4 Cl 0.78922(14) 0.18940(5) 0.21176(9) 0.0214(2) Uani 1 1 d . . . . .
C1 C 0.6441(5) 0.1152(2) 0.4731(3) 0.0164(7) Uani 1 1 d . . . . .
H1 H 0.516(6) 0.129(2) 0.495(4) 0.024(11) Uiso 1 1 d . . . . .
Si1 Si 0.60519(16) 0.04300(5) 0.35524(11) 0.0189(2) Uani 1 1 d . . . . .
C2 C 0.4882(6) -0.0293(2) 0.4280(4) 0.0264(9) Uani 1 1 d . . . . .
H2A H 0.591567 -0.046114 0.506905 0.040 Uiso 1 1 calc GR . . . .
H2B H 0.451442 -0.064749 0.360897 0.040 Uiso 1 1 calc GR . . . .
H2C H 0.360659 -0.014644 0.454022 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.8520(6) 0.0148(2) 0.3107(4) 0.0277(9) Uani 1 1 d . . . . .
H3A H 0.899030 0.049232 0.257003 0.042 Uiso 1 1 calc GR . . . .
H3B H 0.823838 -0.026580 0.258849 0.042 Uiso 1 1 calc GR . . . .
H3C H 0.962638 0.006968 0.392741 0.042 Uiso 1 1 calc GR . . . .
C4 C 0.3996(6) 0.0616(2) 0.1967(4) 0.0268(9) Uani 1 1 d . . . . .
H4A H 0.265537 0.072698 0.218375 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.379858 0.022403 0.138130 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.446115 0.099343 0.150782 0.040 Uiso 1 1 calc GR . . . .
O1 O 0.6821(4) 0.09290(13) 0.7875(2) 0.0200(6) Uani 1 1 d . . . . .
O2 O 1.0921(4) 0.13572(14) 0.8502(2) 0.0210(6) Uani 1 1 d . . . . .
C5 C 0.5156(5) 0.0432(2) 0.7582(4) 0.0267(9) Uani 1 1 d . . . . .
H5A H 0.578664 -0.001358 0.766335 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.429137 0.049719 0.666848 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.426645 0.047791 0.821794 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.8116(6) 0.0872(2) 0.9241(4) 0.0254(9) Uani 1 1 d . . . . .
H6A H 0.884794 0.043581 0.936616 0.030 Uiso 1 1 calc R . . . .
H6B H 0.721357 0.090253 0.988403 0.030 Uiso 1 1 calc R . . . .
C7 C 0.9684(6) 0.1418(2) 0.9481(4) 0.0247(9) Uani 1 1 d . . . . .
H7A H 0.895660 0.185500 0.938887 0.030 Uiso 1 1 calc R . . . .
H7B H 1.061093 0.138535 1.039773 0.030 Uiso 1 1 calc R . . . .
C8 C 1.2513(6) 0.1860(2) 0.8678(4) 0.0257(9) Uani 1 1 d . . . . .
H8A H 1.184282 0.229963 0.855017 0.039 Uiso 1 1 calc GR . . . .
H8B H 1.335560 0.179514 0.802060 0.039 Uiso 1 1 calc GR . . . .
H8C H 1.343383 0.182894 0.958451 0.039 Uiso 1 1 calc GR . . . .
O3 O 0.9202(4) 0.30435(13) 0.4313(3) 0.0190(6) Uani 1 1 d . . . . .
O4 O 0.5115(4) 0.26254(13) 0.3680(3) 0.0195(6) Uani 1 1 d . . . . .
C9 C 1.1087(6) 0.3248(2) 0.5258(4) 0.0316(10) Uani 1 1 d . . . . .
H9A H 1.161064 0.366201 0.494916 0.047 Uiso 1 1 calc GR . . . .
H9B H 1.216457 0.290002 0.534104 0.047 Uiso 1 1 calc GR . . . .
H9C H 1.077957 0.332340 0.613080 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.7548(6) 0.35218(19) 0.4219(4) 0.0267(9) Uani 1 1 d . . . . .
H10A H 0.798521 0.395746 0.392479 0.032 Uiso 1 1 calc R . . . .
H10B H 0.722835 0.358119 0.510296 0.032 Uiso 1 1 calc R . . . .
C11 C 0.5651(6) 0.32701(19) 0.3228(4) 0.0257(9) Uani 1 1 d . . . . .
H11A H 0.445532 0.358307 0.315630 0.031 Uiso 1 1 calc R . . . .
H11B H 0.595338 0.322914 0.233567 0.031 Uiso 1 1 calc R . . . .
C12 C 0.3206(5) 0.2361(2) 0.2790(4) 0.0249(9) Uani 1 1 d . . . . .
H12A H 0.202407 0.266529 0.276810 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.288460 0.192357 0.311592 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.342164 0.231416 0.188561 0.037 Uiso 1 1 calc GR . . . .


_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 Cr2 2.8750(10) . ?
Cr1 Cl1 2.3039(12) . ?
Cr1 Cl2 2.4300(12) . ?
Cr1 Cl3 2.3703(11) . ?
Cr1 C1 2.062(4) . ?
Cr1 O1 2.067(2) . ?
Cr1 O2 2.236(3) . ?
Cr2 Cl2 2.4176(12) . ?
Cr2 Cl3 2.3696(11) . ?
Cr2 Cl4 2.3008(12) . ?
Cr2 C1 2.051(4) . ?
Cr2 O3 2.243(3) . ?
Cr2 O4 2.063(2) . ?
C1 Si1 1.866(4) . ?
Si1 C2 1.878(4) . ?
Si1 C3 1.867(4) . ?
Si1 C4 1.878(4) . ?
O1 C5 1.450(4) . ?
O1 C6 1.457(4) . ?
O2 C7 1.443(4) . ?
O2 C8 1.427(4) . ?
C6 C7 1.479(5) . ?
O3 C9 1.428(4) . ?
O3 C10 1.430(4) . ?
O4 C11 1.447(4) . ?
O4 C12 1.454(4) . ?
C10 C11 1.485(5) . ?

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
Cl1 Cr1 Cr2 131.40(4) . . ?
Cl1 Cr1 Cl2 174.67(4) . . ?
Cl1 Cr1 Cl3 96.28(4) . . ?
Cl2 Cr1 Cr2 53.42(3) . . ?
Cl3 Cr1 Cr2 52.65(3) . . ?
Cl3 Cr1 Cl2 85.53(4) . . ?
C1 Cr1 Cr2 45.50(11) . . ?
C1 Cr1 Cl1 103.24(12) . . ?
C1 Cr1 Cl2 81.91(11) . . ?
C1 Cr1 Cl3 84.12(10) . . ?
C1 Cr1 O1 102.38(12) . . ?
C1 Cr1 O2 166.45(13) . . ?
O1 Cr1 Cr2 127.75(7) . . ?
O1 Cr1 Cl1 89.38(8) . . ?
O1 Cr1 Cl2 88.15(8) . . ?
O1 Cr1 Cl3 170.23(8) . . ?
O1 Cr1 O2 78.70(10) . . ?
O2 Cr1 Cr2 123.39(7) . . ?
O2 Cr1 Cl1 90.26(8) . . ?
O2 Cr1 Cl2 84.63(7) . . ?
O2 Cr1 Cl3 93.27(7) . . ?
Cl2 Cr2 Cr1 53.82(3) . . ?
Cl3 Cr2 Cr1 52.67(3) . . ?
Cl3 Cr2 Cl2 85.83(4) . . ?
Cl4 Cr2 Cr1 131.35(4) . . ?
Cl4 Cr2 Cl2 174.38(4) . . ?
Cl4 Cr2 Cl3 96.27(4) . . ?
C1 Cr2 Cr1 45.82(10) . . ?
C1 Cr2 Cl2 82.45(11) . . ?
C1 Cr2 Cl3 84.38(10) . . ?
C1 Cr2 Cl4 102.92(10) . . ?
C1 Cr2 O3 167.69(12) . . ?
C1 Cr2 O4 101.92(12) . . ?
O3 Cr2 Cr1 124.64(7) . . ?
O3 Cr2 Cl2 85.26(7) . . ?
O3 Cr2 Cl3 94.16(7) . . ?
O3 Cr2 Cl4 89.39(7) . . ?
O4 Cr2 Cr1 127.55(7) . . ?
O4 Cr2 Cl2 87.77(8) . . ?
O4 Cr2 Cl3 170.36(8) . . ?
O4 Cr2 Cl4 89.47(8) . . ?
O4 Cr2 O3 78.12(10) . . ?
Cr2 Cl2 Cr1 72.75(3) . . ?
Cr2 Cl3 Cr1 74.68(3) . . ?
Cr2 C1 Cr1 88.68(14) . . ?
Si1 C1 Cr1 121.5(2) . . ?
Si1 C1 Cr2 121.86(18) . . ?
C1 Si1 C2 110.11(18) . . ?
C1 Si1 C3 114.04(17) . . ?
C1 Si1 C4 111.42(18) . . ?
C2 Si1 C4 103.11(18) . . ?
C3 Si1 C2 108.86(19) . . ?
C3 Si1 C4 108.72(19) . . ?
C5 O1 Cr1 121.3(2) . . ?
C5 O1 C6 111.9(3) . . ?
C6 O1 Cr1 111.3(2) . . ?
C7 O2 Cr1 106.8(2) . . ?
C8 O2 Cr1 124.1(2) . . ?
C8 O2 C7 111.4(3) . . ?
O1 C6 C7 108.4(3) . . ?
O2 C7 C6 107.6(3) . . ?
C9 O3 Cr2 123.6(2) . . ?
C9 O3 C10 111.2(3) . . ?
C10 O3 Cr2 107.3(2) . . ?
C11 O4 Cr2 111.8(2) . . ?
C11 O4 C12 111.2(3) . . ?
C12 O4 Cr2 120.4(2) . . ?
O3 C10 C11 107.8(3) . . ?
O4 C11 C10 108.0(3) . . ?

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
Cr1 C1 Si1 C2 68.2(2) . . . . ?
Cr1 C1 Si1 C3 -54.5(3) . . . . ?
Cr1 C1 Si1 C4 -178.04(19) . . . . ?
Cr1 O1 C6 C7 44.1(3) . . . . ?
Cr1 O2 C7 C6 42.9(3) . . . . ?
Cr2 C1 Si1 C2 178.61(19) . . . . ?
Cr2 C1 Si1 C3 55.9(3) . . . . ?
Cr2 C1 Si1 C4 -67.6(2) . . . . ?
Cr2 O3 C10 C11 -41.6(4) . . . . ?
Cr2 O4 C11 C10 -45.1(3) . . . . ?
O1 C6 C7 O2 -58.5(4) . . . . ?
C5 O1 C6 C7 -176.7(3) . . . . ?
C8 O2 C7 C6 -178.8(3) . . . . ?
O3 C10 C11 O4 58.1(4) . . . . ?
C9 O3 C10 C11 -179.6(3) . . . . ?
C12 O4 C11 C10 177.3(3) . . . . ?



_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        '[CrCl(dme)](CHSiMe3)(Cl)2'
_chemical_name_common            Kurogi-Cr
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DME and hexane'
