Poly[[(μ~2~-biphenyl-2,4'-dicarboxylato)[μ~2~-1,4-bis(imidazol-1-ylmethyl)benzene]cadmium(II)] 0.15-hydrate]
Li, Jie; Li, Chuanjiang; Wang, Zi-Liang; Acta Crystallographica Section C 66 (2010) m384–m386; doi:10.1107/S0108270110045774

data_2017905
_publ_section_title
;
 Poly[[(\m~2~-biphenyl-2,4'-dicarboxylato)[\m~2~-1,4-bis(imidazol-1-ylmethyl)benzene]cadmium(II)]
 0.15-hydrate]
;
_journal_coeditor_code           SU3055
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m384
_journal_page_last               m386
_journal_paper_doi               10.1107/S0108270110045774
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C14 H8 O4) (C14 H14 N4)] , 0.15H2 O'
_chemical_formula_moiety         'C28 H22 Cd N4 O4, 0.15(H2 O)'
_chemical_formula_sum            'C28 H22.3 Cd N4 O4.15'
_chemical_formula_weight         593.61
_chemical_name_systematic
;
Poly[[(\m~2~-biphenyl-2,4'-dicarboxylate-
\k^4^<i>O</i>^2^,<i>O</i>^2'^:<i>O</i>^4^,<i>O</i>^4'^)[\m~2~-1,4-
bis(imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]cadmium(II)]
0.15-hydrate]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.635(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0099(9)
_cell_length_b                   12.5580(10)
_cell_length_c                   19.2362(15)
_cell_measurement_reflns_used    1463
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.81
_cell_measurement_theta_min      2.60
_cell_volume                     2622.1(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
;
TOPOS (Blatov <i>et al.</i>, 2000) and PLATON (Spek, 2009)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_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  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17539
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.9178
_exptl_absorpt_correction_T_min  0.8702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1198.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0507P)^2^+0.3260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                3405
_reflns_number_total             5157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3055.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H22.30 Cd N4 O4.15'
_cod_database_code               2017905
_cod_database_fobs_code          2017905