Hydrothermal Synthesis, Crystal Structure, Conductivity, and Thermal Decomposition of [Cu(4,4'-bipy)(H2O)(Mo3O10)].H2O
Zuping Kong; Linhong Weng; Dejun Tan; Heyong He; Biao Zhang; Jilie Kong; Bin Yue; Inorganic Chemistry 43 (2004) 5676–5680; doi:10.1021/ic049608p

data_4311524
_publ_section_title
;
 Hydrothermal Synthesis, Crystal Structure, Conductivity, and Thermal
 Decomposition of [Cu(4,4'-bipy)(H2O)(Mo3O10)].H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5676
_journal_page_last               5680
_journal_paper_doi               10.1021/ic049608p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C10 H12 Cu Mo3 N2 O12'
_chemical_formula_weight         703.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.162(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.335(2)
_cell_length_b                   15.535(2)
_cell_length_c                   15.106(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3530.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.480
_diffrn_measured_fraction_theta_max 0.480
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8659
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.338
_exptl_absorpt_correction_T_max  0.8509
_exptl_absorpt_correction_T_min  0.4891
_exptl_crystal_density_diffrn    2.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3849
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                3123
_reflns_number_total             3849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049608psi20040323_083608.cif
_cod_data_source_block           '[Cu(4,4'-bipy)(H2O)(Mo3O10)].H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3530.7(9)
_cod_database_code               4311524