Halogen bonding-assisted assembly of bromoantimonate(v) and polybromide-bromoantimonate-based frameworks
Adonin, Sergey A.; Bondarenko, Mikhail A.; Novikov, Alexander S.; Abramov, Pavel A.; Plyusnin, Pavel E.; Sokolov, Maxim N.; Fedin, Vladimir P.; CrystEngComm 21 (2019) 850–; doi:10.1039/C8CE01944D

data_7232010
_publ_section_title
;
 Halogen bonding-assisted assembly of bromoantimonate(v) and
 polybromide-bromoantimonate-based frameworks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              850
_journal_paper_doi               10.1039/C8CE01944D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C16 H24 Br9 N2 Sb'
_chemical_formula_weight         1085.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-10-27 deposited with the CCDC.
2018-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.702(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4645(4)
_cell_length_b                   13.0802(6)
_cell_length_c                   13.1574(6)
_cell_measurement_reflns_used    2334
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.0790
_cell_measurement_theta_min      3.9940
_cell_volume                     1402.39(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6198
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.876
_diffrn_reflns_theta_min         3.506
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0313
_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/[\s^2^(Fo^2^)+(0.0164P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2572
_reflns_number_total             3059
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8ce01944d2.cif
_cod_data_source_block           8_a
_cod_depositor_comments
'Adding full bibliography for 7232009--7232019.cif.'
_cod_database_code               7232010
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.104
_shelx_estimated_absorpt_t_max   0.231
_shelx_res_checksum              80034