An organic-inorganic hybrid birefringent material with diverse functional groups.
Chen, Yangxin; Zhu, Tingting; Xiong, Zheyao; Zhou, Yang; Li, Yanqiang; Ding, Qingran; Liu, Youchao; Chen, Xin; Zhao, Sangen; Luo, Junhua; Chemical communications (Cambridge, England) 57 (2021) 6668–6671; doi:10.1039/d1cc02548a

data_7128432
_publ_section_title
;
 An organic-inorganic hybrid birefringent material with diverse functional
 groups.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6668
_journal_page_last               6671
_journal_paper_doi               10.1039/d1cc02548a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(C2 F2 O4 Sb), 2(C H7 N4), H2 O'
_chemical_formula_sum            'C6 H16 F4 N8 O9 Sb2'
_chemical_formula_weight         663.77
_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_date             2021-01-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-24 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                115.937(2)
_cell_angle_beta                 108.831(2)
_cell_angle_gamma                95.796(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5230(7)
_cell_length_b                   10.6568(8)
_cell_length_c                   10.7489(8)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.31
_cell_volume                     890.09(12)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30485
_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         27.539
_diffrn_reflns_theta_min         2.357
_exptl_absorpt_coefficient_mu    3.140
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.477
_exptl_crystal_description       slice
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0106P)^2^+0.9705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3816
_reflns_number_total             4086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02548a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7128432.cif.'
_cod_database_code               7128432
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.834
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N2_$1-C5_$1
 1.35 with sigma of 0.02
 N5_$1-C6_$1
 1.5 with sigma of 0.02
 N5_$3-C6_$3
 1.34 with sigma of 0.02
 N2_$2-C5_$2
 1.5 with sigma of 0.02
 N6_$3-C6_$3
 1.5 with sigma of 0.02
 N1_$2-C5_$2
 1.34 with sigma of 0.02
3.a Free rotating group:
 O9(H9A,H9B)
3.b Rotating group:
 N8(H8A,H8B), N4(H4A)
3.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N3(H3)
3.d X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N6(H6A,H6B), N1(H1A,H1B)
;
_shelx_res_checksum              72833
_olex2_submission_special_instructions 'No special instructions were received'