6,6′-(Perfluoropropane-2,2-diyl)bis(2,3-dihydrophthalazine-1,4-dione)-based coordination polymers and their sensing properties towards Cr2O72−
Wan, Ke-Ke; Yu, Jie-Hui; Xu, Ji-Qing; CrystEngComm 21 (2019) 3086–; doi:10.1039/C9CE00507B

data_7232586
_publ_section_title
;
 6,6&#x2032;-(Perfluoropropane-2,2-diyl)bis(2,3-dihydrophthalazine-1,4-dione)-based
 coordination polymers and their sensing properties towards Cr2O72&#x2212;
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3086
_journal_paper_doi               10.1039/C9CE00507B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C19 H8 F6 N4 O4 Pb'
_chemical_formula_weight         677.49
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-04 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.267(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.029(3)
_cell_length_b                   14.609(3)
_cell_length_c                   11.379(2)
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5798
_cell_measurement_theta_min      2.8706
_cell_volume                     1929.1(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41308
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.748
_diffrn_reflns_theta_min         3.191
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.842
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   'not measured'
_refine_diff_density_max         2.831
_refine_diff_density_min         -5.057
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4467
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0585
_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^)+(0.1500P)^2^+38.6872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4088
_reflns_number_total             4467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00507b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7232586--7232591.cif.'
_cod_database_code               7232586
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              50812