One- and Two-Dimensional Coordination Polymers Constructed from Bicapped Keggin Mixed Molybdenum−Vanadium Heteropolyoxoanions and Polynuclear Copper(I) Clusters Bridged by Asymmetrical Bipyridine (2,4‘-bipy and 2,3‘-bipy) Ligands
Liu, Cai-Ming; Zhang, De-Qing; Zhu, Dao-Ben; Crystal Growth & Design 6 (2006) 524–; doi:10.1021/cg0504556

data_4504682
_publ_section_title
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 One- and Two-Dimensional Coordination Polymers Constructed from Bicapped
 Keggin Mixed Molybdenum&#x2212;Vanadium Heteropolyoxoanions and
 Polynuclear Copper(I) Clusters Bridged by Asymmetrical Bipyridine
 (2,4&#x2018;-bipy and 2,3&#x2018;-bipy) Ligands
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              524
_journal_paper_doi               10.1021/cg0504556
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C80 H62 Cu6 Mo12 N16 O44 P V2'
_chemical_formula_weight         3616.83
_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                71.29(3)
_cell_angle_beta                 88.96(3)
_cell_angle_gamma                77.91(3)
_cell_formula_units_Z            1
_cell_length_a                   13.289(3)
_cell_length_b                   14.121(3)
_cell_length_c                   14.326(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2486.3(11)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2001)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2001)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXTL-97 (Siemens, 1994)'
_computing_publication_material  'SHELXTL-97 (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1528
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11209
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    3.000
_exptl_absorpt_correction_T_max  1.2529
_exptl_absorpt_correction_T_min  0.6768
_exptl_absorpt_correction_type   'PSI scans'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_meas      Empirical
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1745
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.043
_refine_diff_density_min         -3.695
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       0.00085(9)
_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   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         11209
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2009
_reflns_number_gt                5637
_reflns_number_total             11209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0504556si20050905_030307.cif
_cod_data_source_block           1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2486.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504682