Amine-Templated Linear Vanadium Sulfates with Different Chain Structures
Geo Paul; Amitava Choudhury; R. Nagarajan; C. N. R. Rao; Inorganic Chemistry 42 (2003) 2004–2013; doi:10.1021/ic020645v

data_4313366
_publ_section_title
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 Amine-Templated Linear Vanadium Sulfates with Different Chain Structures
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2004
_journal_page_last               2013
_journal_paper_doi               10.1021/ic020645v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C6 H16 N2 O13 S2 V2'
_chemical_formula_weight         490.21
_chemical_name_systematic
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   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                77.22
_cell_angle_beta                 76.470(2)
_cell_angle_gamma                80.86
_cell_formula_units_Z            2
_cell_length_a                   7.4852(4)
_cell_length_b                   9.5373(5)
_cell_length_c                   11.9177(6)
_cell_measurement_reflns_used    2190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.00
_cell_volume                     801.52(7)
_computing_cell_refinement       SAINT(Siemens,1996)
_computing_data_collection       SMART(Siemens,1996)
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL v5.0'
_computing_publication_material  'SHELXTL v5.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens CCD-diffractometer'
_diffrn_measurement_method       \W
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3413
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.667043
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'Deep blue'
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_description       Rhombohedral
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_obs          0.0349
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.9298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0931
_refine_ls_wR_factor_obs         0.0859
_reflns_number_observed          1826
_reflns_number_total             2297
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020645v_1.cif
_cod_data_source_block           sad2
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.9298P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.9298P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4313366