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_7247918
_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
;
2023-07-18 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.365(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5549(2)
_cell_length_b                   16.4113(6)
_cell_length_c                   9.6428(3)
_cell_measurement_reflns_used    4774
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.8120
_cell_measurement_theta_min      2.4800
_cell_volume                     1176.06(7)
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.807
_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  0.0246
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8196
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.796
_diffrn_reflns_theta_min         2.480
_exptl_absorpt_coefficient_mu    11.995
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_description       column-shaped
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0305P)^2^+0.8886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2558
_reflns_number_total             2968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp05597c2.cif
_cod_data_source_block           1-173K
_cod_depositor_comments
'Adding full bibliography for 7247917--7247922.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247918
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.889
_shelxl_version_number           2014-3
_shelx_res_checksum              49253
_shelx_hkl_checksum              65501