#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:32:47 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268581 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128540.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_7128540
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                109.137(4)
_cell_angle_beta                 98.956(3)
_cell_angle_gamma                98.155(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6959(3)
_cell_length_b                   11.6717(5)
_cell_length_c                   12.2829(5)
_cell_measurement_reflns_used    6850
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.4160
_cell_measurement_theta_min      3.9520
_cell_volume                     1138.29(9)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20109
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.316
_exptl_absorpt_coefficient_mu    4.054
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       column
_exptl_crystal_F_000             576
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0561P)²+1.6594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3214
_reflns_number_total             4465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02061g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7128538--7128541.cif.'
_cod_original_cell_volume        1138.29(8)
_cod_database_code               7128540
_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 1.06853(10) 0.84458(8) 0.66610(8) 0.0516(3) Uani 1 1 d . . . . .
Br1 Br 1.00712(9) 0.86013(7) 0.84748(6) 0.0838(3) Uani 1 1 d . . . . .
Br2 Br 0.56575(7) 0.85925(5) 0.55258(5) 0.0600(2) Uani 1 1 d . . . . .
N1 N 0.5593(5) 0.7000(4) 0.2740(3) 0.0428(9) Uani 1 1 d D . . . .
H1C H 0.576(13) 0.655(7) 0.204(4) 0.064 Uiso 0.5 1 d D U P . .
H1D H 0.513(11) 0.650(7) 0.306(9) 0.064 Uiso 0.5 1 d D U P . .
H1E H 0.495(8) 0.748(7) 0.260(7) 0.064 Uiso 0.5 1 d D U P . .
H1C' H 0.580(12) 0.629(5) 0.230(6) 0.064 Uiso 0.5 1 d D U P . .
H1D' H 0.488(10) 0.680(9) 0.314(9) 0.064 Uiso 0.5 1 d D U P . .
H1E' H 0.507(10) 0.734(8) 0.227(5) 0.064 Uiso 0.5 1 d D U P . .
C13 C 0.7097(6) 0.7778(5) 0.3551(5) 0.0576(14) Uani 1 1 d . . . . .
H13A H 0.7589 0.7296 0.3961 0.069 Uiso 1 1 calc R U . . .
H13B H 0.7818 0.7998 0.3089 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6883(7) 0.8928(5) 0.4434(5) 0.0567(14) Uani 1 1 d . . . . .
H14A H 0.6347 0.9395 0.4028 0.068 Uiso 1 1 calc R U . . .
H14B H 0.7919 0.9434 0.4873 0.068 Uiso 1 1 calc R U . . .
O7 O 1.2506(5) 0.8366(4) 0.6757(5) 0.0876(14) Uani 1 1 d . . . . .
O8 O 0.9566(6) 0.7233(4) 0.5679(4) 0.0859(14) Uani 1 1 d . . . . .
O9 O 1.0390(5) 0.9671(4) 0.6434(4) 0.0833(13) Uani 1 1 d . . . . .
C1 C 0.689(2) 0.4346(17) 0.3010(17) 0.089(5) Uiso 0.441(7) 1 d . . P A 1
H1A H 0.7536 0.5030 0.3689 0.107 Uiso 0.441(7) 1 calc R U P A 1
H1B H 0.7398 0.3640 0.2875 0.107 Uiso 0.441(7) 1 calc R U P A 1
C2 C 0.514(2) 0.3999(14) 0.3215(14) 0.062(4) Uiso 0.441(7) 1 d . . P A 1
H2A H 0.4481 0.3340 0.2520 0.074 Uiso 0.441(7) 1 calc R U P A 1
H2B H 0.5183 0.3724 0.3881 0.074 Uiso 0.441(7) 1 calc R U P A 1
C3 C 0.291(2) 0.4680(15) 0.3464(14) 0.072(4) Uiso 0.441(7) 1 d . . P A 1
H3A H 0.2823 0.4267 0.4028 0.087 Uiso 0.441(7) 1 calc R U P A 1
H3B H 0.2316 0.4107 0.2696 0.087 Uiso 0.441(7) 1 calc R U P A 1
C4 C 0.2170(19) 0.5816(18) 0.3816(15) 0.071(4) Uiso 0.441(7) 1 d . . P A 1
H4A H 0.1072 0.5582 0.3859 0.085 Uiso 0.441(7) 1 calc R U P A 1
H4B H 0.2752 0.6405 0.4581 0.085 Uiso 0.441(7) 1 calc R U P A 1
C5 C 0.169(2) 0.7419(17) 0.3336(17) 0.082(5) Uiso 0.441(7) 1 d . . P A 1
H5A H 0.2370 0.7986 0.4077 0.098 Uiso 0.441(7) 1 calc R U P A 1
H5B H 0.0623 0.7246 0.3457 0.098 Uiso 0.441(7) 1 calc R U P A 1
C6 C 0.1700(16) 0.8026(13) 0.2366(16) 0.060(4) Uiso 0.441(7) 1 d . . P A 1
H6A H 0.0993 0.7469 0.1634 0.071 Uiso 0.441(7) 1 calc R U P A 1
H6B H 0.1314 0.8791 0.2617 0.071 Uiso 0.441(7) 1 calc R U P A 1
C7 C 0.310(3) 0.878(2) 0.132(2) 0.107(6) Uiso 0.441(7) 1 d . . P A 1
H7A H 0.2730 0.9552 0.1572 0.128 Uiso 0.441(7) 1 calc R U P A 1
H7B H 0.2377 0.8218 0.0597 0.128 Uiso 0.441(7) 1 calc R U P A 1
C8 C 0.490(3) 0.9037(14) 0.1091(14) 0.072(4) Uiso 0.441(7) 1 d . . P A 1
H8A H 0.4906 0.9417 0.0497 0.086 Uiso 0.441(7) 1 calc R U P A 1
H8B H 0.5617 0.9601 0.1815 0.086 Uiso 0.441(7) 1 calc R U P A 1
C9 C 0.690(2) 0.8087(18) 0.0444(17) 0.089(5) Uiso 0.441(7) 1 d . . P A 1
H9A H 0.7688 0.8640 0.1135 0.107 Uiso 0.441(7) 1 calc R U P A 1
H9B H 0.6883 0.8441 -0.0169 0.107 Uiso 0.441(7) 1 calc R U P A 1
C10 C 0.7349(15) 0.6793(16) 0.0011(12) 0.053(3) Uiso 0.441(7) 1 d . . P A 1
H10A H 0.6538 0.6231 -0.0661 0.064 Uiso 0.441(7) 1 calc R U P A 1
H10B H 0.8352 0.6868 -0.0239 0.064 Uiso 0.441(7) 1 calc R U P A 1
C11 C 0.7664(19) 0.5075(16) 0.0440(16) 0.079(4) Uiso 0.441(7) 1 d . . P A 1
H11A H 0.8577 0.5025 0.0076 0.094 Uiso 0.441(7) 1 calc R U P A 1
H11B H 0.6727 0.4563 -0.0151 0.094 Uiso 0.441(7) 1 calc R U P A 1
C12 C 0.791(2) 0.4601(16) 0.1493(19) 0.075(5) Uiso 0.441(7) 1 d . . P A 1
H12A H 0.8020 0.3745 0.1215 0.089 Uiso 0.441(7) 1 calc R U P A 1
H12B H 0.8859 0.5097 0.2076 0.089 Uiso 0.441(7) 1 calc R U P A 1
O1 O 0.6653(15) 0.4698(10) 0.1961(10) 0.078(3) Uiso 0.441(7) 1 d . . P A 1
O2 O 0.4568(13) 0.4981(9) 0.3418(8) 0.065(3) Uiso 0.441(7) 1 d . . P A 1
O3 O 0.2251(11) 0.6321(9) 0.2972(9) 0.062(3) Uiso 0.441(7) 1 d . . P A 1
O4 O 0.3177(14) 0.8264(10) 0.2189(10) 0.071(3) Uiso 0.441(7) 1 d D . P A 1
O5 O 0.5388(15) 0.7960(12) 0.0727(10) 0.073(3) Uiso 0.441(7) 1 d . . P A 1
O6 O 0.7475(10) 0.6344(9) 0.0877(9) 0.058(2) Uiso 0.441(7) 1 d . . P A 1
C1' C 0.585(2) 0.4135(14) 0.3230(12) 0.076(4) Uiso 0.559(7) 1 d . . P A 2
H1'A H 0.6532 0.4785 0.3921 0.092 Uiso 0.559(7) 1 calc R U P A 2
H1'B H 0.6155 0.3356 0.3181 0.092 Uiso 0.559(7) 1 calc R U P A 2
C2' C 0.4018(17) 0.4057(12) 0.3336(12) 0.080(4) Uiso 0.559(7) 1 d . . P A 2
H2'A H 0.3322 0.3444 0.2627 0.096 Uiso 0.559(7) 1 calc R U P A 2
H2'B H 0.3848 0.3831 0.4007 0.096 Uiso 0.559(7) 1 calc R U P A 2
C3' C 0.2100(14) 0.5131(13) 0.3444(11) 0.062(3) Uiso 0.559(7) 1 d . . P A 2
H3'A H 0.1822 0.4834 0.4053 0.075 Uiso 0.559(7) 1 calc R U P A 2
H3'B H 0.1502 0.4541 0.2685 0.075 Uiso 0.559(7) 1 calc R U P A 2
C4' C 0.1665(14) 0.6391(11) 0.3633(11) 0.065(3) Uiso 0.559(7) 1 d . . P A 2
H4'A H 0.0544 0.6331 0.3644 0.077 Uiso 0.559(7) 1 calc R U P A 2
H4'B H 0.2276 0.6989 0.4384 0.077 Uiso 0.559(7) 1 calc R U P A 2
C5' C 0.1694(13) 0.7919(10) 0.2932(12) 0.059(3) Uiso 0.559(7) 1 d . . P A 2
H5'A H 0.2366 0.8483 0.3677 0.070 Uiso 0.559(7) 1 calc R U P A 2
H5'B H 0.0592 0.7902 0.2991 0.070 Uiso 0.559(7) 1 calc R U P A 2
C6' C 0.2021(14) 0.8368(11) 0.1921(11) 0.066(3) Uiso 0.559(7) 1 d . . P A 2
H6'A H 0.1382 0.7787 0.1172 0.079 Uiso 0.559(7) 1 calc R U P A 2
H6'B H 0.1746 0.9171 0.2046 0.079 Uiso 0.559(7) 1 calc R U P A 2
C7' C 0.4011(18) 0.8985(11) 0.1112(10) 0.062(3) Uiso 0.559(7) 1 d . . P A 2
H7'A H 0.3891 0.9840 0.1376 0.074 Uiso 0.559(7) 1 calc R U P A 2
H7'B H 0.3299 0.8540 0.0349 0.074 Uiso 0.559(7) 1 calc R U P A 2
C8' C 0.5813(18) 0.8918(13) 0.1015(13) 0.084(4) Uiso 0.559(7) 1 d . . P A 2
H8'A H 0.6105 0.9272 0.0445 0.100 Uiso 0.559(7) 1 calc R U P A 2
H8'B H 0.6527 0.9383 0.1774 0.100 Uiso 0.559(7) 1 calc R U P A 2
C9' C 0.7384(13) 0.7528(13) 0.0371(11) 0.059(3) Uiso 0.559(7) 1 d . . P A 2
H9'A H 0.8235 0.8068 0.1025 0.071 Uiso 0.559(7) 1 calc R U P A 2
H9'B H 0.7469 0.7750 -0.0315 0.071 Uiso 0.559(7) 1 calc R U P A 2
C10' C 0.7514(17) 0.6151(14) 0.0106(15) 0.087(4) Uiso 0.559(7) 1 d . . P A 2
H10C H 0.6616 0.5615 -0.0510 0.105 Uiso 0.559(7) 1 calc R U P A 2
H10D H 0.8479 0.6017 -0.0176 0.105 Uiso 0.559(7) 1 calc R U P A 2
C11' C 0.7675(15) 0.4645(11) 0.0934(13) 0.066(3) Uiso 0.559(7) 1 d . . P A 2
H11C H 0.8697 0.4532 0.0742 0.080 Uiso 0.559(7) 1 calc R U P A 2
H11D H 0.6848 0.4091 0.0268 0.080 Uiso 0.559(7) 1 calc R U P A 2
C12' C 0.753(2) 0.4309(16) 0.2053(16) 0.104(5) Uiso 0.559(7) 1 d . . P A 2
H12C H 0.7700 0.3477 0.1929 0.125 Uiso 0.559(7) 1 calc R U P A 2
H12D H 0.8313 0.4884 0.2734 0.125 Uiso 0.559(7) 1 calc R U P A 2
O1' O 0.6010(10) 0.4385(7) 0.2234(8) 0.071(2) Uiso 0.559(7) 1 d . . P A 2
O2' O 0.3718(10) 0.5220(7) 0.3481(6) 0.0595(19) Uiso 0.559(7) 1 d . . P A 2
O3' O 0.1999(8) 0.6781(7) 0.2706(6) 0.0524(18) Uiso 0.559(7) 1 d . . P A 2
O4' O 0.3662(9) 0.8453(7) 0.1910(7) 0.057(2) Uiso 0.559(7) 1 d D . P A 2
O5' O 0.5933(11) 0.7657(8) 0.0653(7) 0.065(2) Uiso 0.559(7) 1 d . . P A 2
O6' O 0.7538(9) 0.5849(9) 0.1119(8) 0.072(2) Uiso 0.559(7) 1 d . . P A 2
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
O7 Cr1 O8 111.2(3) . . ?
O7 Cr1 O9 110.6(2) . . ?
O8 Cr1 O9 111.9(3) . . ?
O7 Cr1 Br1 107.76(19) . . ?
O8 Cr1 Br1 108.35(17) . . ?
O9 Cr1 Br1 106.82(18) . . ?
C14 C13 N1 113.6(4) . . ?
C13 C14 Br2 112.3(4) . . ?
O1 C1 C2 105.0(14) . . ?
O2 C2 C1 106.8(13) . . ?
O2 C3 C4 112.7(14) . . ?
O3 C4 C3 106.6(14) . . ?
O3 C5 C6 109.4(14) . . ?
O4 C6 C5 110.2(12) . . ?
O4 C7 C8 107.0(16) . . ?
O5 C8 C7 109.5(14) . . ?
O5 C9 C10 109.5(15) . . ?
O6 C10 C9 109.8(13) . . ?
O6 C11 C12 108.9(14) . . ?
O1 C12 C11 107.6(15) . . ?
C12 O1 C1 109.3(15) . . ?
C2 O2 C3 109.1(12) . . ?
C4 O3 C5 107.0(14) . . ?
C6 O4 C7 107.6(15) . . ?
C8 O5 C9 113.2(15) . . ?
C10 O6 C11 110.3(14) . . ?
O1' C1' C2' 108.4(11) . . ?
O2' C2' C1' 106.1(10) . . ?
O2' C3' C4' 110.4(10) . . ?
O3' C4' C3' 108.9(10) . . ?
O3' C5' C6' 108.9(10) . . ?
O4' C6' C5' 108.2(10) . . ?
O4' C7' C8' 107.3(10) . . ?
O5' C8' C7' 108.0(11) . . ?
O5' C9' C10' 108.0(10) . . ?
O6' C10' C9' 110.7(12) . . ?
O6' C11' C12' 111.2(11) . . ?
O1' C12' C11' 107.3(13) . . ?
C1' O1' C12' 109.1(11) . . ?
C2' O2' C3' 106.7(10) . . ?
C5' O3' C4' 107.5(9) . . ?
C7' O4' C6' 108.9(10) . . ?
C9' O5' C8' 110.3(11) . . ?
C11' O6' C10' 112.9(12) . . ?
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 O7 1.588(4) . ?
Cr1 O8 1.591(4) . ?
Cr1 O9 1.592(4) . ?
Cr1 Br1 2.3268(10) . ?
Br2 C14 1.939(5) . ?
N1 C13 1.481(6) . ?
C13 C14 1.480(7) . ?
C1 O1 1.47(2) . ?
C1 C2 1.60(2) . ?
C2 O2 1.278(17) . ?
C3 O2 1.450(19) . ?
C3 C4 1.52(2) . ?
C4 O3 1.356(18) . ?
C5 O3 1.39(2) . ?
C5 C6 1.57(2) . ?
C6 O4 1.342(18) . ?
C7 O4 1.39(2) . ?
C7 C8 1.63(2) . ?
C8 O5 1.34(2) . ?
C9 O5 1.41(2) . ?
C9 C10 1.56(2) . ?
C10 O6 1.329(17) . ?
C11 O6 1.44(2) . ?
C11 C12 1.56(2) . ?
C12 O1 1.31(2) . ?
C1' O1' 1.370(16) . ?
C1' C2' 1.610(19) . ?
C2' O2' 1.377(15) . ?
C3' O2' 1.388(14) . ?
C3' C4' 1.524(17) . ?
C4' O3' 1.411(14) . ?
C5' O3' 1.340(13) . ?
C5' C6' 1.546(16) . ?
C6' O4' 1.419(15) . ?
C7' O4' 1.370(15) . ?
C7' C8' 1.601(17) . ?
C8' O5' 1.415(17) . ?
C9' O5' 1.375(14) . ?
C9' C10' 1.556(18) . ?
C10' O6' 1.399(18) . ?
C11' O6' 1.373(15) . ?
C11' C12' 1.57(2) . ?
C12' O1' 1.382(19) . ?
