#------------------------------------------------------------------------------
#$Date: 2016-02-09 20:42:54 +0200 (Tue, 09 Feb 2016) $
#$Revision: 176292 $
#$URL: svn://www.crystallography.net/cod/cif/6/00/05/6000579.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_6000579
loop_
_publ_author_name
'Randy S. Rarig'
'Robert Lam'
'Peter Y. Zavalij'
'J. Katana Ngala'
'Robert L. LaDuca,'
'John E. Greedan'
'Jon Zubieta'
_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/[σ²(Fo²)+(0.0367P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.82952(3) 0.02709(4) 0.247505(18) 0.00707(10) Uani 1 1 d . . .
Mo1 Mo 1.09232(2) 0.13718(3) 0.318830(13) 0.00720(8) Uani 1 1 d . . .
O1 O 0.96382(17) 0.0756(2) 0.29181(11) 0.0101(5) Uani 1 1 d . . .
O2 O 1.12137(18) 0.3025(3) 0.27946(12) 0.0150(5) Uani 1 1 d . . .
O3 O 1.19084(17) 0.0046(2) 0.29647(11) 0.0096(5) Uani 1 1 d . . .
O4 O 1.09078(18) 0.1595(3) 0.40661(11) 0.0151(5) Uani 1 1 d . . .
C1 C 0.8503(2) 0.0547(4) 0.09687(16) 0.0089(6) Uani 1 1 d . . .
C2 C 0.8821(2) 0.1127(3) 0.03438(16) 0.0090(7) Uani 1 1 d . . .
C3 C 0.9566(3) 0.2270(4) 0.03540(17) 0.0121(7) Uani 1 1 d . . .
C4 C 0.9903(3) 0.2813(4) 0.09735(16) 0.0122(7) Uani 1 1 d . . .
C5 C 0.9515(3) 0.2215(4) 0.15720(16) 0.0104(7) Uani 1 1 d . . .
C6 C 0.8036(3) 0.0413(4) 0.40083(16) 0.0107(7) Uani 1 1 d . . .
C7 C 0.7611(3) 0.0105(4) 0.46358(16) 0.0106(6) Uani 1 1 d . . .
C8 C 0.6631(2) -0.0616(3) 0.46850(16) 0.0079(6) Uani 1 1 d . . .
C9 C 0.6120(3) -0.0933(4) 0.40715(16) 0.0099(7) Uani 1 1 d . . .
C10 C 0.6604(3) -0.0636(4) 0.34548(16) 0.0100(7) Uani 1 1 d . . .
N1 N 0.8835(2) 0.1080(3) 0.15725(13) 0.0085(6) Uani 1 1 d . . .
N2 N 0.7571(2) 0.0029(3) 0.34071(13) 0.0089(5) Uani 1 1 d . . .
H1 H 0.802(2) -0.027(3) 0.1025(15) 0.000(8) Uiso 1 1 d . . .
H3 H 0.977(3) 0.268(4) -0.0036(18) 0.011(9) Uiso 1 1 d . . .
H4 H 1.037(3) 0.356(3) 0.1015(15) 0.000(8) Uiso 1 1 d . . .
H5 H 0.972(3) 0.256(4) 0.1995(16) 0.006(8) Uiso 1 1 d . . .
H6 H 0.869(3) 0.079(4) 0.3955(16) 0.000(8) Uiso 1 1 d . . .
H7 H 0.798(3) 0.034(4) 0.498(2) 0.021(11) Uiso 1 1 d . . .
H9 H 0.549(4) -0.135(5) 0.409(2) 0.039(13) Uiso 1 1 d . . .
H10 H 0.623(3) -0.087(4) 0.3022(16) 0.002(8) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 172.79(10) . 6_556 ?
O1 Cu1 N1 91.03(10) . . ?
O3 Cu1 N1 87.11(10) 6_556 . ?
O1 Cu1 N2 90.49(10) . . ?
O3 Cu1 N2 89.39(10) 6_556 . ?
N1 Cu1 N2 163.90(10) . . ?
O1 Cu1 O2 94.61(9) . 3_745 ?
O3 Cu1 O2 92.43(9) 6_556 3_745 ?
N1 Cu1 O2 92.33(10) . 3_745 ?
N2 Cu1 O2 103.52(10) . 3_745 ?
O4 Mo1 O2 109.82(11) . . ?
O4 Mo1 O1 108.80(10) . . ?
O2 Mo1 O1 109.45(10) . . ?
O4 Mo1 O3 109.38(10) . . ?
O2 Mo1 O3 109.99(11) . . ?
O1 Mo1 O3 109.38(10) . . ?
Mo1 O1 Cu1 169.80(13) . . ?
Mo1 O2 Cu1 167.16(13) . 3_755 ?
Mo1 O3 Cu1 130.54(12) . 6_656 ?
N1 C1 C2 123.1(3) . . ?
C1 C2 C3 117.6(3) . . ?
C1 C2 C8 122.3(3) . 2_654 ?
C3 C2 C8 120.1(3) . 2_654 ?
C4 C3 C2 119.1(3) . . ?
C3 C4 C5 119.7(3) . . ?
N1 C5 C4 122.0(3) . . ?
N2 C6 C7 123.9(3) . . ?
C6 C7 C8 120.0(3) . . ?
C9 C8 C7 116.3(3) . . ?
C9 C8 C2 120.6(3) . 2_655 ?
C7 C8 C2 122.9(3) . 2_655 ?
C10 C9 C8 120.9(3) . . ?
N2 C10 C9 122.7(3) . . ?
C5 N1 C1 118.4(3) . . ?
C5 N1 Cu1 119.6(2) . . ?
C1 N1 Cu1 121.9(2) . . ?
C10 N2 C6 116.0(3) . . ?
C10 N2 Cu1 120.2(2) . . ?
C6 N2 Cu1 123.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.939(2) . ?
Cu1 O3 1.944(2) 6_556 ?
Cu1 N1 2.030(3) . ?
Cu1 N2 2.048(3) . ?
Cu1 O2 2.213(2) 3_745 ?
Mo1 O4 1.730(2) . ?
Mo1 O2 1.739(2) . ?
Mo1 O1 1.781(2) . ?
Mo1 O3 1.784(2) . ?
O2 Cu1 2.213(2) 3_755 ?
O3 Cu1 1.944(2) 6_656 ?
C1 N1 1.344(4) . ?
C1 C2 1.391(4) . ?
C2 C3 1.402(4) . ?
C2 C8 1.483(4) 2_654 ?
C3 C4 1.376(4) . ?
C4 C5 1.381(4) . ?
C5 N1 1.343(4) . ?
C6 N2 1.359(4) . ?
C6 C7 1.367(4) . ?
C7 C8 1.394(4) . ?
C8 C9 1.390(4) . ?
C8 C2 1.483(4) 2_655 ?
C9 C10 1.376(4) . ?
C10 N2 1.356(4) . ?
