Synthesis, Crystal Structure, Magnetic Properties, and Electronic Structure of the New Ternary Vanadate CuMnVO4
Hamdi Ben Yahia; Etienne Gaudin; Jacques Darriet; Michael Banks; Reinhard K. Kremer; Antoine Villesuzanne; Myung-Hwan Whangbo; Inorganic Chemistry 44 (2005) 3087–3093; doi:10.1021/ic048244y

data_1100971
_publ_section_title
;

Synthesis, Crystal Structure, Magnetic Properties, and Electronic Structure

of the New Ternary Vanadate CuMnVO4

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3087
_journal_page_last               3093
_journal_paper_doi               10.1021/ic048244y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'Cu Mn O4 V'
_chemical_formula_sum            'Cu Mn O4 V'
_chemical_formula_weight         233.4
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.787(2)
_cell_length_b                   8.807(3)
_cell_length_c                   6.410(2)
_cell_measurement_temperature    293(1)
_cell_volume                     326.69(19)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293(1)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       '/f scans + /w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6676
_diffrn_reflns_theta_full        39.99
_diffrn_reflns_theta_max         39.99
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    12.894
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.744(3)
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.022
_refine_diff_density_max         2.12
_refine_diff_density_min         -1.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.71
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_number_parameters     25
_refine_ls_number_reflns         433
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                433
_reflns_number_total             578
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic048244ysi20041214_022448.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'Cu1 Mn1 O4 V1'
_cod_database_code               1100971