A new two-dimensional cadmium metal‒organic framework: poly[bis(4,7-diphenyl-1,10-phenanthroline)(μ~3~-5-nitroisophthalato)cadmium(II)]
Ye, Jun-Wei; Zhao, Li-Mei; Li, Wei; Ning, Gui-Ling; Acta Crystallographica Section C 68 (2012) m306–m308; doi:10.1107/S0108270112040966

data_2018629
_publ_section_title
;
 A new two-dimensional cadmium metal--organic framework:
 poly[bis(4,7-diphenyl-1,10-phenanthroline)(\m~3~-5-nitroisophthalato)cadmium(II)]
;
_journal_coeditor_code           FG3267
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m306
_journal_page_last               m308
_journal_paper_doi               10.1107/S0108270112040966
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C8 H3 N O6) (C24 H16 N2)]'
_chemical_formula_moiety         'C32 H19 Cd N3 O6'
_chemical_formula_sum            'C32 H19 Cd N3 O6'
_chemical_formula_weight         653.91
_chemical_name_systematic
;
poly[bis(4,7-diphenyl-1,10-phenanthroline)(\m~3~-5-
nitroisophthalato)cadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.649(2)
_cell_length_b                   12.702(3)
_cell_length_c                   17.720(3)
_cell_measurement_reflns_used    5857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     2610.3(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'XP in SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24740
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.8655
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.453
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0381P)^2^+2.2863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                4838
_reflns_number_total             5857
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3267.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018629
_cod_database_fobs_code          2018629