<i>catena</i>-Poly[[aqua[1,4-bis(1<i>H</i>-imidazol-4-yl)benzene]cadmium]-μ~3~-5-methylisophthalato]
Yang, Sen-Lin; Wang, De-Hai; Chen, Shui-Sheng; Acta Crystallographica Section E 67 (2011) m1174–m1175; doi:10.1107/S1600536811030509

data_2231720
_publ_section_title
;
 <i>catena</i>-Poly[[aqua[1,4-bis(1<i>H</i>-imidazol-4-yl)benzene]cadmium]-\m~3~-5-methylisophthalato]
;
_journal_coeditor_code           WM2517
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1174
_journal_page_last               m1175
_journal_paper_doi               10.1107/S1600536811030509
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C9 H6 O4) (C12 H10 N4) (H2 O)]'
_chemical_formula_moiety         'C21 H18 Cd N4 O5'
_chemical_formula_sum            'C21 H18 Cd N4 O5'
_chemical_formula_weight         518.80
_chemical_name_systematic
;
<i>catena</i>-Poly[[aqua[1,4-bis(1<i>H</i>-imidazol-4-yl)benzene]cadmium]-
\m~3~-5-methylisophthalato]
;
_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           SHELXL-97
_cell_angle_alpha                74.091(2)
_cell_angle_beta                 85.963(2)
_cell_angle_gamma                70.707(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9407(9)
_cell_length_b                   9.8231(13)
_cell_length_c                   15.506(2)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.73
_cell_volume                     959.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15863
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.8711
_exptl_absorpt_correction_T_min  0.8153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.795
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+0.8397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                4161
_reflns_number_total             4376
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2517.cif
_cod_data_source_block           I
_cod_database_code               2231720
_cod_database_fobs_code          2231720