Isostructural mixed ligand complexes of [VO]^2+^ and [InCl]^2+^ with hydrotris(3,5-dimethylpyrazolyl)borato and 1,3-diphenyl-1,3-propanedionato ligands
Beddoes, R. L.; Eardley, D. R.; Mabbs, F. E.; Moorcroft, D.; Passand, M. A.; Acta Crystallographica Section C 49 (1993) 1923–1926; doi:10.1107/S0108270193004949

data_2001212
_publ_section_title
;
 Isostructural mixed ligand complexes of [VO]^2+^ and [InCl]^2+^ with
 hydrotris(3,5-dimethylpyrazolyl)borato and
 1,3-diphenyl-1,3-propanedionato ligands
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1923
_journal_page_last               1926
_journal_paper_doi               10.1107/S0108270193004949
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C30 H33 B N6 O3 V'
_chemical_formula_weight         587.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9600(10)
_cell_length_b                   12.4470(10)
_cell_length_c                   17.0440(10)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      11.1
_cell_volume                     3385.9(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3832
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 150
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.34
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.6
_refine_diff_density_min         -0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2440
_refine_ls_R_factor_obs          0.074
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = (3.03-0.058F + 0.0043F^2^)^-1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.084
_reflns_number_observed          2467
_reflns_number_total             3832
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            al1033.cif
_cod_data_source_block           al1033_structure_1_of_2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = (3.03-0.058F +
0.0043F^2^)^-1/2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = (3.03-0.058F + 0.0043F^2^)^-1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3385.8(4)
_cod_original_formula_sum        'C30 H33 B1 N6 O3 V1'
_cod_database_code               2001212