#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:32:47 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268581 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128541
loop_
_publ_author_name
'Zhou, Xun-Hui'
'Zeng, Ying'
'Tang, Shao-Bin'
'Yu, Zi-Ru'
'Cao, Li-Ming'
'Du, Zi-Yi'
'He, Chun-Ting'
_publ_section_title
;
 Solid solutions of flexible host-guest supramolecules for tuning
 molecular motion and phase transitions.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7292
_journal_page_last               7295
_journal_paper_doi               10.1039/d1cc02061g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C14 H31 Br2 Cr N O9'
_chemical_formula_weight         569.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-04-18 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                107.718(2)
_cell_angle_beta                 100.411(2)
_cell_angle_gamma                98.142(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7327(3)
_cell_length_b                   11.6396(4)
_cell_length_c                   12.0019(4)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.43
_cell_volume                     1117.48(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28058
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.135
_exptl_absorpt_coefficient_mu    4.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       column
_exptl_crystal_F_000             576
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4397
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0286P)²+0.2551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3886
_reflns_number_total             4397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02061g2.cif
_cod_data_source_block           2_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7128538--7128541.cif.'
_cod_database_code               7128541
_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. 
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 1.06717(4) 0.84767(3) 0.66893(3) 0.03396(9) Uani 1 1 d . . . . .
Br1 Br 1.01562(3) 0.86085(2) 0.85715(2) 0.04769(8) Uani 1 1 d . . . . .
Br2 Br 0.55124(2) 0.85939(2) 0.55157(2) 0.03756(7) Uani 1 1 d . . . . .
N1 N 0.54557(19) 0.69107(15) 0.27407(15) 0.0329(3) Uani 1 1 d D . . . .
H1C H 0.568(3) 0.6344(15) 0.2147(15) 0.049 Uiso 1 1 d D U . . .
H1D H 0.479(2) 0.6530(18) 0.3070(18) 0.049 Uiso 1 1 d D U . . .
H1E H 0.491(2) 0.7377(17) 0.2426(18) 0.049 Uiso 1 1 d D U . . .
C1 C 0.7507(3) 0.4515(2) 0.0941(2) 0.0481(5) Uani 1 1 d . . . . .
H1A H 0.8533 0.4371 0.0746 0.058 Uiso 1 1 calc R U . . .
H1B H 0.6635 0.3984 0.0246 0.058 Uiso 1 1 calc R U . . .
C2 C 0.7352(3) 0.4194(2) 0.2041(2) 0.0469(5) Uani 1 1 d . . . . .
H2A H 0.7464 0.3332 0.1917 0.056 Uiso 1 1 calc R U . . .
H2B H 0.8196 0.4745 0.2745 0.056 Uiso 1 1 calc R U . . .
C3 C 0.5585(3) 0.4066(2) 0.3291(2) 0.0458(5) Uani 1 1 d . . . . .
H3A H 0.6260 0.4721 0.4025 0.055 Uiso 1 1 calc R U . . .
H3B H 0.5881 0.3272 0.3272 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3876(3) 0.39942(19) 0.3312(2) 0.0456(5) Uani 1 1 d . . . . .
H4A H 0.3200 0.3398 0.2543 0.055 Uiso 1 1 calc R U . . .
H4B H 0.3657 0.3704 0.3974 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1838(2) 0.51329(19) 0.3362(2) 0.0410(5) Uani 1 1 d . . . . .
H5A H 0.1460 0.4779 0.3941 0.049 Uiso 1 1 calc R U . . .
H5B H 0.1248 0.4601 0.2537 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1550(2) 0.64133(19) 0.36020(19) 0.0400(5) Uani 1 1 d . . . . .
H6A H 0.0418 0.6412 0.3609 0.048 Uiso 1 1 calc R U . . .
H6B H 0.2214 0.6962 0.4398 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1745(2) 0.80846(18) 0.2898(2) 0.0421(5) Uani 1 1 d . . . . .
H7A H 0.2470 0.8632 0.3671 0.050 Uiso 1 1 calc R U . . .
H7B H 0.0637 0.8131 0.2954 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2107(3) 0.8493(2) 0.1893(2) 0.0443(5) Uani 1 1 d . . . . .
H8A H 0.1429 0.7915 0.1114 0.053 Uiso 1 1 calc R U . . .
H8B H 0.1882 0.9324 0.1998 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4233(3) 0.9036(2) 0.1053(2) 0.0491(5) Uani 1 1 d . . . . .
H9A H 0.4153 0.9913 0.1282 0.059 Uiso 1 1 calc R U . . .
H9B H 0.3535 0.8589 0.0240 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5915(3) 0.8931(2) 0.1044(2) 0.0481(5) Uani 1 1 d . . . . .
H10A H 0.6292 0.9321 0.0488 0.058 Uiso 1 1 calc R U . . .
H10B H 0.6608 0.9363 0.1861 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7514(3) 0.7486(2) 0.0462(2) 0.0494(5) Uani 1 1 d . . . . .
H11A H 0.8355 0.7969 0.1196 0.059 Uiso 1 1 calc R U . . .
H11B H 0.7720 0.7775 -0.0203 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7544(3) 0.6147(2) 0.0146(2) 0.0499(5) Uani 1 1 d . . . . .
H12A H 0.6640 0.5658 -0.0542 0.060 Uiso 1 1 calc R U . . .
H12B H 0.8545 0.5998 -0.0093 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6993(2) 0.76518(18) 0.35722(18) 0.0368(4) Uani 1 1 d . . . . .
H13A H 0.7747 0.7828 0.3091 0.044 Uiso 1 1 calc R U . . .
H13B H 0.7447 0.7158 0.4038 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6840(2) 0.88530(18) 0.44358(18) 0.0366(4) Uani 1 1 d . . . . .
H14A H 0.6371 0.9345 0.3974 0.044 Uiso 1 1 calc R U . . .
H14B H 0.7912 0.9329 0.4917 0.044 Uiso 1 1 calc R U . . .
O1 O 0.58309(16) 0.43367(12) 0.22470(13) 0.0390(3) Uani 1 1 d . . . . .
O2 O 0.35088(16) 0.51857(12) 0.34861(13) 0.0378(3) Uani 1 1 d . . . . .
O3 O 0.19473(16) 0.68502(12) 0.26791(13) 0.0383(3) Uani 1 1 d . . . . .
O4 O 0.37421(17) 0.85192(13) 0.18967(13) 0.0408(3) Uani 1 1 d . . . . .
O5 O 0.59951(17) 0.76613(13) 0.06626(13) 0.0422(3) Uani 1 1 d . . . . .
O6 O 0.74350(17) 0.57772(13) 0.11613(13) 0.0428(3) Uani 1 1 d . . . . .
O7 O 1.24926(18) 0.83495(14) 0.67719(15) 0.0475(4) Uani 1 1 d . . . . .
O8 O 0.94605(18) 0.72878(14) 0.56957(13) 0.0474(4) Uani 1 1 d . . . . .
O9 O 1.03995(19) 0.97339(14) 0.64701(15) 0.0486(4) Uani 1 1 d . . . . .
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'
N N 0.0061 0.0033 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O9 Cr1 O7 111.18(8) . . ?
O9 Cr1 O8 112.05(8) . . ?
O7 Cr1 O8 111.75(8) . . ?
O9 Cr1 Br1 106.70(6) . . ?
O7 Cr1 Br1 107.01(6) . . ?
O8 Cr1 Br1 107.82(6) . . ?
O6 C1 C2 109.25(17) . . ?
O1 C2 C1 108.14(17) . . ?
O1 C3 C4 108.78(17) . . ?
O2 C4 C3 109.48(17) . . ?
O2 C5 C6 108.54(16) . . ?
O3 C6 C5 108.73(16) . . ?
O3 C7 C8 109.06(17) . . ?
O4 C8 C7 108.79(17) . . ?
O4 C9 C10 108.81(17) . . ?
O5 C10 C9 109.12(17) . . ?
O5 C11 C12 109.04(17) . . ?
O6 C12 C11 109.34(18) . . ?
N1 C13 C14 113.38(16) . . ?
C13 C14 Br2 111.85(14) . . ?
C2 O1 C3 112.07(16) . . ?
C4 O2 C5 111.49(15) . . ?
C7 O3 C6 110.52(15) . . ?
C9 O4 C8 112.41(16) . . ?
C11 O5 C10 112.08(16) . . ?
C12 O6 C1 112.63(16) . . ?
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 O9 1.6054(14) . ?
Cr1 O7 1.6059(15) . ?
Cr1 O8 1.6066(15) . ?
Cr1 Br1 2.3464(4) . ?
Br2 C14 1.9487(19) . ?
N1 C13 1.485(2) . ?
C1 O6 1.425(3) . ?
C1 C2 1.500(3) . ?
C2 O1 1.417(2) . ?
C3 O1 1.426(3) . ?
C3 C4 1.488(3) . ?
C4 O2 1.430(2) . ?
C5 O2 1.430(2) . ?
C5 C6 1.496(3) . ?
C6 O3 1.427(2) . ?
C7 O3 1.422(2) . ?
C7 C8 1.492(3) . ?
C8 O4 1.423(3) . ?
C9 O4 1.423(3) . ?
C9 C10 1.492(3) . ?
C10 O5 1.424(3) . ?
C11 O5 1.422(3) . ?
C11 C12 1.492(3) . ?
C12 O6 1.424(3) . ?
C13 C14 1.506(3) . ?
