Spin-Gap Formation and Thermal Structural Studies in Reduced Hybrid Layered Vanadates
Yan, Bangbo; Luo, Junhua; Dube, Paul; Sefat, Athena S.; Greedan, John E.; Maggard, Paul A.; Inorganic Chemistry 45 (2006) 5109–5118; doi:10.1021/ic0604563

data_4332499
_publ_section_title
;
 Spin-Gap Formation and Thermal Structural Studies in Reduced Hybrid
 Layered Vanadates
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5109
_journal_page_last               5118
_journal_paper_doi               10.1021/ic0604563
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C4 H4 N2 O10 V4 Zn '
_chemical_formula_sum            'C4 H4 N2 O10 V4 Zn'
_chemical_formula_weight         509.22
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.4248(13)
_cell_length_b                   6.9702(6)
_cell_length_c                   11.4792(10)
_cell_measurement_reflns_used    8958
_cell_measurement_temperature    223
_cell_measurement_theta_max      33.26
_cell_measurement_theta_min      2.82
_cell_volume                     1154.16(18)
_computing_cell_refinement       'Bruker-Nonius Apex2'
_computing_data_collection       'Bruker-Nonius Apex2'
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_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      223
_diffrn_measurement_device       'Bruker-Nonius X8 Apex2'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_theta_max         33.61
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    5.22
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.931
_exptl_crystal_description       plate
_exptl_crystal_F_000             982.70
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .01
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.88
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1142
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .0005F^2^) '
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_obs         .056
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_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ic0604563sup3.cif
_cod_data_source_block           ZnPyzV4O10
_cod_original_formula_sum        'C4 H4 N2 O10 V4 Zn '
_cod_database_code               4332499