<i>mer</i>-Trichlorotris(pyridine)vanadium(III)
Sorensen, K.L.; Ziller, J.W.; Doherty, N.M.; Acta Crystallographica Section C 50 (1994) 407–409; doi:10.1107/S0108270193005268

data_2009534
_publ_section_title
;
 <i>mer</i>-Trichlorotris(pyridine)vanadium(III)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              407
_journal_page_last               409
_journal_paper_doi               10.1107/S0108270193005268
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H15 Cl3 N3 V'
_chemical_formula_weight         394.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 92.068(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1175(11)
_cell_length_b                   12.3971(14)
_cell_length_c                   15.5602(16)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    183
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      9.5
_cell_volume                     1757.6(3)
_computing_cell_refinement
; UCI-modified version of the ULCA Crystallographic Package (1984)
 and the SHELXTL-Plus program set (Sheldrick, 1991)
;
_computing_data_collection       'Siemens R3m/V system'
_computing_data_reduction
; UCI-modified version of the ULCA Crystallographic Computing Package
 (Strouse, 1981) and the SHELXTL-Plus program set (Sheldrick, 1990)
;
_diffrn_measurement_device       'Syntex P21'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0101
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        none
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_diffrn_standards_interval_time  98
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_exptl_absorpt_correction_T_max  0.7700
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.37
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2059
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(|Fo|) + 0.0008(Fo)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          2059
_reflns_number_total             2121
_reflns_observed_criterion       |Fo|>\s(|Fo|)
_cod_data_source_file            hh1032.cif
_cod_data_source_block           hh1032_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(|Fo|) +
0.0008(Fo)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(|Fo|) + 0.0008(Fo)^2^]^-1^'.

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               2009534