The interplay between coordination and non-covalent interactions in three zinc coordination polymers
Halder, Biplab; Middya, Puspendu; Frontera, Antonio; Drew, Michael G. B.; Chattopadhyay, Shouvik; CrystEngComm 27 (2025) 5583–5594; doi:10.1039/D5CE00505A

data_1575112
_publ_section_title
;
 The interplay between coordination and non-covalent interactions in three
 zinc coordination polymers
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              5583
_journal_page_last               5594
_journal_paper_doi               10.1039/D5CE00505A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C18 H27 Br N2 O7 Zn2'
_chemical_formula_weight         594.06
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-07-15 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.483(3)
_cell_length_b                   19.780(6)
_cell_length_c                   13.087(4)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.224
_cell_measurement_theta_min      1.940
_cell_volume                     2322.6(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            47397
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.224
_diffrn_reflns_theta_max         25.224
_diffrn_reflns_theta_min         1.940
_exptl_absorpt_coefficient_mu    3.825
_exptl_absorpt_correction_T_max  0.465
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4151
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0594P)^2^+1.5954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3371
_reflns_number_total             4151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00505a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1575111--1575113.cif.'
_cod_original_cell_volume        2322.6(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575112
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              30724