Ligand influences on copper molybdate networks: The structures and magnetism of [Cu(3,4 '-bpy)MoO4], [Cu(3,3 '-bpy)(0.5)MoO4], and [Cu(4,4 '-bpy)(0.5)MoO4].1.5H(2)O
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_6000579
_publ_section_title
;
 Ligand influences on copper molybdate networks: The structures and
 magnetism of [Cu(3,4 '-bpy)MoO4], [Cu(3,3 '-bpy)(0.5)MoO4], and [Cu(4,4
 '-bpy)(0.5)MoO4].1.5H(2)O
;
_journal_issue                   8
_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 H8 Cu Mo N2 O4'
_chemical_formula_weight         379.66
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   12.4823(6)
_cell_length_b                   9.1699(4)
_cell_length_c                   19.5647(9)
_cell_measurement_reflns_used    2751
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.08
_cell_volume                     2239.40(18)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14114
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    3.026
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.7637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                2211
_reflns_number_total             2751
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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               6000579