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_2001213
_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            'C32 H36 B Cl In N7 O2'
_chemical_formula_weight         711.8
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.18(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.169(2)
_cell_length_b                   19.599(7)
_cell_length_c                   10.737(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      2.3
_cell_volume                     1697.0(9)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6489
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -4.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.80
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.8
_refine_diff_density_min         -0.8
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5486
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          5486
_reflns_number_total             6022
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            al1033.cif
_cod_data_source_block           al1033_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.001F^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) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1696.9(9)
_cod_original_formula_sum        'C32 H36 B1 Cl1 In1 N7 O2'
_cod_database_code               2001213