Crystal Structure and Raman Spectroscopy of FeVMoO7 and CrVMoO7 with MoO Double Bonds
Xiandong Wang; Kevin R. Heier; Charlotte L. Stern; Kenneth R. Poeppelmeier; Inorganic Chemistry 37 (1998) 3252–3256; doi:10.1021/ic980100u

data_4322867
_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         'Fe Mo O7 V '
_chemical_formula_sum            'Fe Mo O7 V'
_chemical_formula_weight         314.72
_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 11:38:54 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                96.29(1)
_cell_angle_beta                 90.33(1)
_cell_angle_gamma                101.32(2)
_cell_formula_units_Z            2
_cell_length_a                   5.564(1)
_cell_length_b                   6.669(1)
_cell_length_c                   7.909(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      22.1
_cell_volume                     285.92(8)
_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      -0.05736
_diffrn_orient_matrix_UB_12      -0.10985
_diffrn_orient_matrix_UB_13      -0.09612
_diffrn_orient_matrix_UB_21      0.02348
_diffrn_orient_matrix_UB_22      -0.10728
_diffrn_orient_matrix_UB_23      0.07409
_diffrn_orient_matrix_UB_31      -0.17258
_diffrn_orient_matrix_UB_32      -0.01049
_diffrn_orient_matrix_UB_33      0.03825
_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       0
_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       -11
_diffrn_reflns_number            1832
_diffrn_reflns_theta_max         29.96
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.231
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    3.655
_exptl_crystal_description       Plate
_exptl_crystal_F_000             294.00
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.11
_refine_diff_density_min         -1.92
_refine_ls_extinction_coef       555.32013
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   5.854
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1761
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0315
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0502
_reflns_number_observed          1761
_reflns_number_total             1832
_reflns_observed_criterion       3.00
_cod_data_source_file            ic980100u_1.cif
_cod_data_source_block           FeVMoO7
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'Fe Mo O7 V '
_cod_database_code               4322867