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_1570072
_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 H18 F2 N2 O4 Zn'
_chemical_formula_weight         573.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-21 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.860(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.980(3)
_cell_length_b                   9.8498(17)
_cell_length_c                   16.639(3)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.41
_cell_volume                     2446.3(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1113
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29522
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_min         2.405
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    1.061
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4301
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0778
_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^)+(0.0857P)^2^+16.6659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3002
_reflns_number_total             4301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03079b2.cif
_cod_data_source_block           o_DFB
_cod_depositor_comments
'Adding full bibliography for 1570070--1570080.cif.'
_cod_original_cell_volume        2446.2(7)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               1570072
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              18056