Structural diversity of zinc(ii) coordination polymers with octafluorobiphenyl-4,4′-dicarboxylate based on mononuclear, paddle wheel and cuboidal units
Cheplakova, Anastasia M.; Kovalenko, Konstantin A.; Samsonenko, Denis G.; Vinogradov, Andrey S.; Karpov, Victor M.; Platonov, Vyacheslav E.; Fedin, Vladimir P.; CrystEngComm 21 (2019) 2524–; doi:10.1039/C9CE00073A

data_7232436
_publ_section_title
;
 Structural diversity of zinc(ii) coordination polymers with
 octafluorobiphenyl-4,4&#x2032;-dicarboxylate based on mononuclear, paddle
 wheel and cuboidal units
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2524
_journal_paper_doi               10.1039/C9CE00073A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C20 H14 F8 N4 O5 Zn'
_chemical_formula_weight         607.72
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-20 deposited with the CCDC.    2019-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.413(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9250(12)
_cell_length_b                   5.4485(4)
_cell_length_c                   27.4123(15)
_cell_measurement_reflns_used    3230
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      3.95
_cell_volume                     2185.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8828
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.425
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.204
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3969
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1304P)^2^+11.3678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3168
_reflns_number_total             3969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00073a2.cif
_cod_data_source_block           SN575
_cod_depositor_comments
'Adding full bibliography for 7232433--7232438.cif.'
_cod_database_code               7232436
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.496
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              34344