Hybrid Coordination Polymer Constructed from β-Octamolybdates Linked by Quinoxaline and Its Oxidized Product Benzimidazole Coordinated to Binuclear Copper(I) Fragments
Chuan-De Wu; Can-Zhong Lu; Hong-Hui Zhuang; Jin-Shun Huang; Inorganic Chemistry 41 (2002) 5636–5637; doi:10.1021/ic025668o

data_4318787
_publ_contact_author_address
; 
  The State Key Laboratory of Structural Chemistry,
  Fujian Institute of Research on the Structure of Matter,
  the Chinese Academy of Sciences, 
  Fuzhou, Fujian 350002, 
  P. R. China
;
_publ_contact_author_email       czlu@ms.fjirsm.ac.cn
_publ_contact_author_fax         86-591-3714946
_publ_contact_author_name        'Can-Zhong Lu'
_publ_contact_author_phone       86-591-3705794
_publ_section_title
;
 Hybrid Coordination Polymer Constructed from \b-Octamolybdates Linked by
 Quinoxaline and Its Oxidized Product Benzimidazole Coordinated to
 Binuclear Copper(I) Fragments
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5636
_journal_page_last               5637
_journal_paper_doi               10.1021/ic025668o
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C46 H36 Cu4 Mo8 N12 O26'
_chemical_formula_weight         2194.55
_chemical_name_systematic
;
 ?
;
_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                80.738(2)
_cell_angle_beta                 85.819(3)
_cell_angle_gamma                76.338(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4625(6)
_cell_length_b                   12.5072(5)
_cell_length_c                   13.0146(7)
_cell_measurement_reflns_used    1997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.14
_cell_volume                     1476.20(14)
_computing_cell_refinement       'SMART & SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SMART & SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7289
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.140
_exptl_absorpt_correction_T_max  0.9107
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.00000(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          3.643
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+6.1266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                2684
_reflns_number_total             4890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025668o.cif
_cod_data_source_block           ic025668
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318787
_refine_ls_r_factor_ref          0.1409