Noncovalent interaction guided selectivity of haloaromatic isomers in a flexible porous coordination polymer.
Jena, Rohan; Laha, Subhajit; Dwarkanath, Nimish; Hazra, Arpan; Haldar, Ritesh; Balasubramanian, Sundaram; Maji, Tapas Kumar; Chemical science 14 (2023) 12321–12330; doi:10.1039/d3sc03079b

data_1570075
_publ_section_title
;
 Noncovalent interaction guided selectivity of haloaromatic isomers in a
 flexible porous coordination polymer.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              12321
_journal_page_last               12330
_journal_paper_doi               10.1039/d3sc03079b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C30 H19 Br N2 O4 Zn'
_chemical_formula_weight         616.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.402(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7941(7)
_cell_length_b                   19.4730(18)
_cell_length_c                   16.6246(12)
_cell_measurement_reflns_used    10478
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.23
_cell_volume                     2522.4(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53254
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.401
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    2.598
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.0614
_exptl_crystal_size_mid          0.0546
_exptl_crystal_size_min          0.0327
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0848
_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^)+(0.1265P)^2^+3.8566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4068
_reflns_number_total             6219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03079b2.cif
_cod_data_source_block           BB
_cod_depositor_comments
'Adding full bibliography for 1570070--1570080.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570075
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              44042