Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.
Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting; Physical chemistry chemical physics : PCCP 26 (2024) 3974–3980; doi:10.1039/d3cp05597c

data_7247917
_publ_section_title
;
 Molecular rotators anchored on a rod-like anionic coordination polymer
 adhered by charge-assisted hydrogen bonds.
;
_journal_issue                   5
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3974
_journal_page_last               3980
_journal_paper_doi               10.1039/d3cp05597c
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C5 H14 Br3 Cd N'
_chemical_formula_weight         440.30
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-11-05 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.265(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6486(3)
_cell_length_b                   16.7161(8)
_cell_length_c                   9.7365(4)
_cell_measurement_reflns_used    2893
_cell_measurement_temperature    313(2)
_cell_measurement_theta_max      27.8570
_cell_measurement_theta_min      2.9560
_cell_volume                     1224.93(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      313(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.781
_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  0.0263
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7953
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.984
_diffrn_reflns_theta_min         2.437
_exptl_absorpt_coefficient_mu    11.516
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_description       column-shaped
_exptl_crystal_F_000             816
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0955P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2032
_reflns_number_total             3048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp05597c2.cif
_cod_data_source_block           1-313K
_cod_depositor_comments
'Adding full bibliography for 7247917--7247922.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247917
_shelxl_version_number           2014-3
_shelx_res_checksum              54967
_shelx_hkl_checksum              4174