A two-dimensional cadmium(II) coordination polymer based on 5-(pyridin-4-yl)isophthalic acid: poly[[tetraaquabis[μ~3~-5-(pyridin-4-yl)isophthalato]dicadmium(II)] pentahydrate]
Liu, Fang; Zhang, Jing-Jing; Lei, Ming-Yuan; Zhang, Qing-Fu; Acta Crystallographica Section C 71 (2015) 834–838; doi:10.1107/S2053229615015612

data_2020095
_publ_section_title
;
 A two-dimensional cadmium(II) coordination polymer based on
 5-(pyridin-4-yl)isophthalic acid:
 poly[[tetraaquabis[\m~3~-5-(pyridin-4-yl)isophthalato]dicadmium(II)]
 pentahydrate]
;
_journal_coeditor_code           OV3061
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              834
_journal_page_last               838
_journal_paper_doi               10.1107/S2053229615015612
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd2 (C13 H7 N O4)2 (H2 O)4] , 5H2 O'
_chemical_formula_moiety         'C26 H22 Cd2 N2 O12, 5(H2 O)'
_chemical_formula_sum            'C26 H32 Cd2 N2 O17'
_chemical_formula_weight         869.34
_chemical_name_systematic
;
Poly[[tetraaquabis[\m~3~-5-(pyridin-4-yl)isophthalato]dicadmium(II)]
pentahydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                104.05
_cell_angle_beta                 97.18
_cell_angle_gamma                108.05
_cell_formula_units_Z            2
_cell_length_a                   11.144
_cell_length_b                   11.599
_cell_length_c                   13.529
_cell_measurement_reflns_used    1092
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.5016
_cell_measurement_theta_min      2.6365
_cell_volume                     1574.489
_computing_cell_refinement
;
SMART (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SHELXTL (Sheldrick, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1776
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9462
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.7826
_exptl_absorpt_correction_T_min  0.7627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.906
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5540
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0743
_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^)+(0.0572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                2771
_reflns_number_total             5540
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3061sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1574.4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2020095