<i>catena</i>-Poly[[[diaquacadmium(II)]-bis[μ-3,5-bis(isonicotinamido)benzoato]] tetrahydrate]
Chen, Man-Sheng; Deng, Yi-Fang; Zhang, Chun-Hua; Kuang, Dai-Zhi; Acta Crystallographica Section E 66 (2010) m1253–m1254; doi:10.1107/S1600536810036147

data_2227158
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquacadmium(II)]-bis[\m-3,5-bis(isonicotinamido)benzoato]]
 tetrahydrate]
;
_journal_coeditor_code           BG2362
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1253
_journal_page_last               m1254
_journal_paper_doi               10.1107/S1600536810036147
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C19 H13 N4 O4)2 (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C38 H30 Cd N8 O10, 4(H2 O)'
_chemical_formula_sum            'C38 H38 Cd N8 O14'
_chemical_formula_weight         943.16
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquacadmium(II)]-bis[\m-3,5-
bis(isonicotinamido)benzoato]] tetrahydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.801(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.584(3)
_cell_length_b                   10.8568(19)
_cell_length_c                   21.891(4)
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.31
_cell_volume                     4058.5(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10338
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.9409
_exptl_absorpt_correction_T_min  0.8867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3867
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                3391
_reflns_number_total             3867
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2362.cif
_cod_data_source_block           I
_cod_database_code               2227158
_cod_database_fobs_code          2227158