Crystal structure of aqua[1,4-bis((1H-imidazol-1-yl)methyl)benzene]-(5-hydroxyisophthalato)cadmium(II), Cd(H2O)(C14H14N4)(C8H4O5)
Dao-Cheng Xia; Ji-Huan Yao; Wen-Chan Zhang; Ren-Qiang Huang; Xu-Qing Yang; Jing-Jing Jing; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 17–; doi:

data_8103108
_publ_section_title
;
 Crystal structure of
 aqua[1,4-bis((1H-imidazol-1-yl)methyl)benzene]-(5-hydroxyisophthalato)cadmium(II),
 Cd(H2O)(C14H14N4)(C8H4O5)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              17
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C22 H20 Cd N4 O6'
_chemical_formula_sum            'C22 H20 Cd N4 O6'
_chemical_formula_weight         548.82
_chemical_melting_point          ?
_chemical_name_systematic
;
 (1,4-bis((1H-imidazol-1-yl)methyl)benzene(5-hydroxyisophthalato) cadmium (II)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 113.390(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5679(5)
_cell_length_b                   8.4250(3)
_cell_length_c                   11.6371(4)
_cell_measurement_reflns_used    3087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1862
_cell_measurement_theta_min      3.0734
_cell_volume                     1040.95(8)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97[2]
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4613
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0216P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                2883
_reflns_number_total             3226
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-3309.cff
_cod_data_source_block           pn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1040.95(7)
_cod_original_sg_symbol_H-M      pn
_cod_database_code               8103108