#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/28/4322868.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_4322868
loop_
_publ_author_name
' Xiandong Wang '
' Kevin R. Heier '
' Charlotte L. Stern '
' Kenneth R. Poeppelmeier '
_publ_contact_author
;
 Kenneth R. Poeppelmeier
 Chemistry Department
 Northwestern University
 2145 Sheridan Road
 Evanston, IL 60208-3113
;
_publ_contact_author_email       ' krp@nwu.edu '
_publ_contact_author_fax         ' (847) 491-7713 '
_publ_contact_author_phone       ' (847) 491-3505 '
_publ_section_title
;
 Crystal Structure and Raman Spectroscopy of FeVMoO7 and CrVMoO7 with MoO
 Double Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3252
_journal_page_last               3256
_journal_paper_doi               10.1021/ic980100u
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'Cr Mo O7 V '
_chemical_formula_sum            'Cr Mo O7 V'
_chemical_formula_weight         310.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sun May 18 11:09:59 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                96.19(1)
_cell_angle_beta                 89.87(1)
_cell_angle_gamma                102.01(1)
_cell_formula_units_Z            2
_cell_length_a                   5.5273(9)
_cell_length_b                   6.582(1)
_cell_length_c                   7.8650(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      22.2
_cell_volume                     278.18(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega/theta scans'
_diffrn_orient_matrix_UB_11      -0.06052
_diffrn_orient_matrix_UB_12      -0.09555
_diffrn_orient_matrix_UB_13      -0.10574
_diffrn_orient_matrix_UB_21      0.15043
_diffrn_orient_matrix_UB_22      -0.06171
_diffrn_orient_matrix_UB_23      0.00330
_diffrn_orient_matrix_UB_31      -0.08908
_diffrn_orient_matrix_UB_32      -0.10715
_diffrn_orient_matrix_UB_33      0.07190
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1728
_diffrn_reflns_theta_max         29.96
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.753
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    3.711
_exptl_crystal_description       plate
_exptl_crystal_F_000             290.00
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.35
_refine_diff_density_min         -2.12
_refine_ls_extinction_coef       787.58771
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   4.887
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0325
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0477
_reflns_number_observed          1652
_reflns_number_total             1728
_reflns_observed_criterion       3.00
_cod_data_source_file            ic980100u_2.cif
_cod_data_source_block           CrVMoO7
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'Cr Mo O7 V '
_cod_database_code               4322868
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo(1) 0.0070(2) 0.0057(2) 0.0041(2) 0.0022(1) 0.0013(1) -0.0007(1)
Cr(1) 0.0041(3) 0.0016(3) 0.0043(3) 0.0011(2) 0.0012(3) -0.0007(2)
V(1) 0.0031(3) 0.0007(3) 0.0022(4) 0.0011(2) 0.0013(3) -0.0005(2)
O(1) 0.009(1) 0.003(1) 0.011(2) 0.001(1) -0.001(1) 0.000(1)
O(2) 0.006(1) 0.000(1) 0.006(1) 0.000(1) 0.000(1) 0.000(1)
O(3) 0.009(1) 0.011(2) 0.005(2) 0.002(1) 0.002(1) 0.000(1)
O(4) 0.007(1) 0.008(1) 0.006(2) 0.002(1) 0.003(1) 0.000(1)
O(5) 0.005(1) 0.009(1) 0.007(2) 0.001(1) 0.003(1) 0.000(1)
O(6) 0.006(1) 0.014(2) 0.008(2) 0.003(1) 0.001(1) 0.000(1)
O(7) 0.018(2) 0.008(2) 0.020(2) 0.002(1) 0.004(2) -0.001(1)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Mo(1) 0.29824(7) 0.21107(6) 0.11031(5) 0.0056(1) Uij ? ?
Cr(1) -0.1677(1) 0.3142(1) -0.59644(10) 0.0034(2) Uij ? ?
V(1) 0.3111(1) 0.2416(1) -0.33458(10) 0.0020(2) Uij ? ?
O(1) 0.2057(6) -0.0113(5) -0.3889(5) 0.0079(8) Uij ? ?
O(2) 0.1052(6) 0.3764(5) -0.4238(4) 0.0040 Uij ? ?
O(3) 0.3394(6) 0.2967(6) -0.1066(5) 0.0085(8) Uij ? ?
O(4) 0.5891(6) 0.3114(5) -0.4168(5) 0.0070(7) Uij ? ?
O(5) 0.0686(6) 0.3164(5) 0.2194(4) 0.0068(7) Uij ? ?
O(6) 0.5745(6) 0.2932(6) 0.2344(5) 0.0092(8) Uij ? ?
O(7) 0.2200(7) -0.0528(6) 0.1005(6) 0.0156(9) Uij ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr +3 2 0.321 0.624 'International Tables'
V +5 2 0.300 0.529 'International Tables'
Mo +6 2 -1.683 0.686 'International Tables'
O -2 14 0.011 0.006 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -1 4
3 1 1
-3 1 2
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 MO1 O5 111.1(2) ? ? ? yes
O3 MO1 O6 111.2(2) ? ? ? yes
O3 MO1 O7 111.0(2) ? ? ? yes
O5 MO1 O6 107.4(2) ? ? ? yes
O5 MO1 O7 108.7(2) ? ? ? yes
O6 MO1 O7 107.2(2) ? ? ? yes
O1 CR1 O2 95.2(1) ? ? ? yes
O1 CR1 O2 176.1(1) ? ? ? yes
O1 CR1 O4 91.5(1) ? ? ? yes
O1 CR1 O5 88.5(1) ? ? ? yes
O1 CR1 O6 92.4(1) ? ? ? yes
O2 CR1 O2 81.2(1) ? ? ? yes
O2 CR1 O4 90.8(1) ? ? ? yes
O2 CR1 O5 90.7(1) ? ? ? yes
O2 CR1 O6 172.4(1) ? ? ? yes
O2 CR1 O4 90.2(1) ? ? ? yes
O2 CR1 O5 89.8(1) ? ? ? yes
O2 CR1 O6 91.2(1) ? ? ? yes
O4 CR1 O5 178.5(1) ? ? ? yes
O4 CR1 O6 89.8(1) ? ? ? yes
O5 CR1 O6 88.7(1) ? ? ? yes
O1 V1 O2 107.6(2) ? ? ? yes
O1 V1 O3 110.3(2) ? ? ? yes
O1 V1 O4 109.0(2) ? ? ? yes
O2 V1 O3 112.4(2) ? ? ? yes
O2 V1 O4 109.2(2) ? ? ? yes
O3 V1 O4 108.4(2) ? ? ? yes
CR1 O1 V1 161.6(2) ? ? ? yes
CR1 O2 CR1 98.8(1) ? ? ? yes
CR1 O2 V1 137.7(2) ? ? ? yes
CR1 O2 V1 122.0(2) ? ? ? yes
MO1 O3 V1 150.8(2) ? ? ? yes
CR1 O4 V1 154.5(2) ? ? ? yes
MO1 O5 CR1 150.4(2) ? ? ? yes
MO1 O6 CR1 163.3(2) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
MO1 O3 1.853(4) ? ? yes
MO1 O5 1.750(3) ? ? yes
MO1 O6 1.768(3) ? ? yes
MO1 O7 1.694(4) ? ? yes
CR1 O1 1.952(3) ? ? yes
CR1 O2 1.980(3) ? ? yes
CR1 O2 1.982(3) ? ? yes
CR1 O4 1.947(4) ? ? yes
CR1 O5 1.947(3) ? ? yes
CR1 O6 1.925(3) ? ? yes
V1 O1 1.654(3) ? ? yes
V1 O2 1.770(3) ? ? yes
V1 O3 1.791(4) ? ? yes
V1 O4 1.660(3) ? ? yes
O1 O1 2.909(7) ? ? yes
O1 O2 2.763(5) ? ? yes
O1 O2 2.903(4) ? ? yes
O1 O3 2.828(5) ? ? yes
O1 O4 2.697(5) ? ? yes
O1 O4 2.793(5) ? ? yes
O1 O5 2.722(5) ? ? yes
O1 O6 2.798(5) ? ? yes
O2 O2 2.579(6) ? ? yes
O2 O3 2.959(5) ? ? yes
O2 O4 2.797(4) ? ? yes
O2 O4 2.796(4) ? ? yes
O2 O4 2.784(5) ? ? yes
O2 O5 2.793(5) ? ? yes
O2 O5 2.774(5) ? ? yes
O2 O6 2.791(5) ? ? yes
O3 O4 2.801(5) ? ? yes
O3 O5 2.970(5) ? ? yes
O3 O6 2.987(5) ? ? yes
O3 O6 2.928(5) ? ? yes
O3 O7 2.924(5) ? ? yes
O4 O6 2.733(5) ? ? yes
O5 O6 2.835(4) ? ? yes
O5 O6 2.707(4) ? ? yes
O5 O7 2.799(5) ? ? yes
O6 O7 2.787(5) ? ? yes
