Dichloro(tetrahydrofuran-<i>O</i>)[tris(1-pyrazolyl-<i>N</i>^2^)borato]vanadium(III)
Rehder, Dieter; Gailus, Hartmut; Schmidt, Hauke; Acta Crystallographica Section C 54 (1998) 1590–1592; doi:10.1107/S010827019800612X

data_2007850
_publ_section_title
Dichloro(tetrahydrofuran-<i>O</i>)[tris(1-pyrazolyl-<i>N</i>^2^)borato]vanadium(III)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1590
_journal_page_last               1592
_journal_paper_doi               10.1107/S010827019800612X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[V Cl2 (C9 H10 B N6) (C4 H8 O)]'
_chemical_formula_sum            'C13 H18 B Cl2 N6 O V'
_chemical_formula_weight         406.98
_chemical_name_systematic
;
Dichloro(tetrahydrofuran-O)[tris(1-pyrazolyl-N^2^)borato]vanadium(III)
;
_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           SHELXL-96
_cell_angle_alpha                90.00
_cell_angle_beta                 104.08(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.553(4)
_cell_length_b                   12.860(5)
_cell_length_c                   15.530(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      21.2
_cell_volume                     1656.9(13)
_computing_cell_refinement       Y290
_computing_data_collection       'Y290 (Abeln & Kopf, 1993)'
_computing_data_reduction        Y290
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Hilger & Watts Y290 four-circle'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4851
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue--green
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.943
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_hydrogen_treatment    'H-atom treatment: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_obs          0.057
_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^)+(0.0713P)^2^+3.8059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.151
_refine_ls_wR_factor_obs         0.136
_reflns_number_observed          2805
_reflns_number_total             3819
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            os1019.cif
_cod_data_source_block           mat1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0713P)^2^+3.8059P] 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^)+(0.0713P)^2^+3.8059P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007850