<i>catena</i>-Poly[[[aquabis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)cadmium(II)]-μ-phthalato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>''] hemihydrate]
Bing-Xin Liu; Jian-Rong Su; Duan-Jun Xu; Acta Crystallographica Section C 60 (2004) m183–m185; doi:10.1107/S0108270104005529

data_2013976
_publ_section_title
;<i>catena</i>-Poly[[[aquabis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)cadmium(II)]-\m-phthalato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'']
 hemihydrate]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m183
_journal_page_last               m185
_journal_paper_doi               10.1107/S0108270104005529
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C7 H6 N2)2 (H2 O)], 0.5H2 O'
_chemical_formula_moiety         'C22 H18 Cd N4 O5, 0.5(H2 O1)'
_chemical_formula_sum            'C22 H19 Cd N4 O5.5'
_chemical_formula_weight         639.81
_chemical_name_systematic
;
catena-Poly[[[aquabis(1H-benzimidazole-\kN^3^)cadmium(II)]-\m-phthalato-
\k^3^O,O':O''] hemihydrate]
;
_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                61.1400(10)
_cell_angle_beta                 80.629(2)
_cell_angle_gamma                88.4640(10)
_cell_formula_units_Z            4
_cell_length_a                   12.2779(12)
_cell_length_b                   13.9092(12)
_cell_length_c                   14.2565(13)
_cell_measurement_reflns_used    7404
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.7
_cell_volume                     2100.0(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16098
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.024
_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^)+(0.0279P)^2^+1.7003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.057
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                6572
_reflns_number_total             7404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1465.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2019-11-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H38 Cd2 N8 O11'
_cod_original_formula_weight         1079.62
_cod_original_formula_moiety         'C44 H36 Cd2 N8 O10, H2 O1'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2100.1(3)
_cod_database_code               2013976
_cod_database_fobs_code          2013976