A Divanadium(III) Complex Bridged by Cl^{-^} and OH^{-^} Anions
M. Kondo; T. Ohrui; S. Kawata; S. Kitagawa; Acta Crystallographica Section C 52 (1996) 2448–2450; doi:10.1107/S0108270196006543

data_2005527
_publ_section_title
;
 A Divanadium(III) Complex Bridged by Cl^{-^} and OH^{-^} Anions
;
_journal_coeditor_code           KH1082
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2448
_journal_page_last               2450
_journal_paper_doi               10.1107/S0108270196006543
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[V2 Cl5 (OH) (C4 H8 O1)4], C4 H8 O1'
_chemical_formula_moiety         'C16 H33 Cl5 O5 V2 , C4 H8 O1'
_chemical_formula_sum            'C20 H41 Cl5 O6 V2'
_chemical_formula_weight         656.69
_chemical_name_systematic
;
\m-chloro-\m-hydroxybis{dichloro bis(tetrahydrofuran)vanadium(III)}
tetrahydrofuran solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.39(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.324(3)
_cell_length_b                   16.590(5)
_cell_length_c                   18.978(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      20.53
_cell_volume                     2935.5(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction        'TEXSAN PROCESS'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    SIR88
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7515
_diffrn_reflns_theta_max         27.56
_diffrn_standards_decay_%        17.15
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37700
_refine_diff_density_min         -0.35620
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment
;
H1 was refined isotropically. Other hydrogens were not refined
;
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0320
_reflns_number_observed          2753
_reflns_number_total             7033
_reflns_observed_criterion       refln_observed_if_I_>3.0_sigma(I)
_cod_data_source_file            kh1082.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0004F^2^]' 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^(F) + 0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2935.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005527