Molecular and Multidimensional Organic−Inorganic Hybrids Based on Polyoxometalates and Copper Coordination Polymer with Mixed 4,4‘-Bipyridine and 2,2‘-Bipyridine Ligands
Jin, Hua; Qi, Yanfei; Wang, Enbo; Li, Yangguang; Wang, Xinlong; Qin, Chao; Chang, Song; Crystal Growth & Design 6 (2006) 2693–; doi:10.1021/cg060303q

data_4508797
_publ_section_title
;
 Molecular and Multidimensional Organic&#x2212;Inorganic Hybrids Based on
 Polyoxometalates and Copper Coordination Polymer with Mixed
 4,4&#x2018;-Bipyridine and 2,2&#x2018;-Bipyridine Ligands
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2693
_journal_paper_doi               10.1021/cg060303q
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C50 H40 Cu3 K Mo8 N10 O26'
_chemical_formula_weight         2194.16
_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                87.78(3)
_cell_angle_beta                 70.07(3)
_cell_angle_gamma                69.00(3)
_cell_formula_units_Z            1
_cell_length_a                   10.072(2)
_cell_length_b                   13.420(3)
_cell_length_c                   13.568(3)
_cell_measurement_reflns_used    11878
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.15
_cell_volume                     1602.3(8)
_computing_cell_refinement       'rapid auto'
_computing_data_collection       'rapid auto'
_computing_data_reduction        'rapid auto'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11878
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(blessing, 1995, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.528
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5485
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0658P)^2^+3.9300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                4209
_reflns_number_total             5485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060303qsup3.cif
_cod_data_source_block           jh1a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1602.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508797