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_4332498
_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_sum            'C4 H4 N2 Ni O10 V4'
_chemical_formula_weight         502.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           63
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2372(4)
_cell_length_b                   6.9008(2)
_cell_length_c                   11.5102(3)
_cell_measurement_reflns_used    6465
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      2.86
_cell_volume                     1130.85(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         33.54
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    4.875
_exptl_absorpt_correction_T_max  0.7586
_exptl_absorpt_correction_T_min  0.3875
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            lustrous
_exptl_crystal_density_diffrn    2.952
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       long
_exptl_crystal_F_000             968
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+1.9239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                1025
_reflns_number_total             1120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0604563sup2.cif
_cod_data_source_block           NiPyzV4O10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4332498