Ligand Influences on Copper Molybdate Networks: The Structures and Magnetism of [Cu(3,4'-bpy)MoO4], [Cu(3,3'-bpy)0.5MoO4], and [Cu(4,4'-bpy)0.5MoO4].1.5H2O
Randy S. Rarig,; Robert Lam; Peter Y. Zavalij; J. Katana Ngala; Robert L. LaDuca,; John E. Greedan; Jon Zubieta; Inorganic Chemistry 41 (2002) 2124–2133; doi:10.1021/ic0111536

data_4317893
_publ_section_title
;
 Ligand Influences on Copper Molybdate Networks: The Structures and
 Magnetism of [Cu(3,4'-bpy)MoO4], [Cu(3,3'-bpy)0.5MoO4], and
 [Cu(4,4'-bpy)0.5MoO4].1.5H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2124
_journal_page_last               2133
_journal_paper_doi               10.1021/ic0111536
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C10 H14 Cu2 Mo2 N2 O11'
_chemical_formula_weight         657.19
_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                71.411(2)
_cell_angle_beta                 88.528(2)
_cell_angle_gamma                73.650(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4273(7)
_cell_length_b                   9.2314(8)
_cell_length_c                   13.8806(12)
_cell_measurement_reflns_used    4003
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.55
_cell_volume                     863.43(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker-AXS P4 w/CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5844
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.910
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.967
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                2993
_reflns_number_total             4003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0111536_3.cif
_cod_data_source_block           '[Cu(4,4'-bpy)0.5MoO4)-5H2O'
_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_original_cell_volume        863.44(13)
_cod_database_code               4317893