Crystal structure of catena-poly[[bi(quinoxaline-2,3-diamine)-benzimidazole)trinuclear cadmium(II)]-m- benzene-1,3-dicarboxylato], {[Cd2(C8H8N4)2(C8H4O4)2]0.5 [Cd(C8H8N4)(C7H6N2)(C8H4O4)]}n
Jia-Jun Wang; Yun-Cheng Cui; Li-Hui Liu; Yan-Ju Huang; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 429–; doi:

data_8102330
_publ_contact_author             'Y. C. Cui'
_publ_section_title
;
 Crystal structure of
 catena-poly[[bi(quinoxaline-2,3-diamine)-benzimidazole)trinuclear
 cadmium(II)]-m- benzene-1,3-dicarboxylato],
 {[Cd2(C8H8N4)2(C8H4O4)2]0.5 [Cd(C8H8N4)(C7H6N2)(C8H4O4)]}n
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              429
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'Cd2 (C8H8N4)2 (C7H6N2) (C8H4O4)2'
_chemical_formula_sum            'C39 H30 Cd2 N10 O8'
_chemical_formula_weight         991.53
_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
_audit_update_record
;
2008-05-18 # Formatted by publCIF
;
_cell_angle_alpha                78.6800(10)
_cell_angle_beta                 88.1970(10)
_cell_angle_gamma                67.8620(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2834(8)
_cell_length_b                   10.8709(8)
_cell_length_c                   17.6139(13)
_cell_measurement_reflns_used    350
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.06
_cell_volume                     1786.5(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997) and Diamond[6]'
_computing_publication_material  'SHELXL-97 and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[5]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)[4]'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9669
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            'pale yellow '
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.309
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0697P)^2^+1.3535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                5995
_reflns_number_total             6939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2372.cff
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102330