Chlorobis{2-[(dimethylamino)methyl]phenyl-<i>C</i>^1^,<i>N</i>}(pyridine)vanadium(III)
Spek, Anthony L.; Edema, Jilles J.H.; Gambarotta, Sandro; Acta Crystallographica Section C 50 (1994) 1209–1211; doi:10.1107/S0108270194004257

data_2009926
_publ_section_title
Chlorobis{2-[(dimethylamino)methyl]phenyl-<i>C</i>^1^,<i>N</i>}(pyridine)vanadium(III)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1209
_journal_page_last               1211
_journal_paper_doi               10.1107/S0108270194004257
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C23 H29 Cl1 N3 V1'
_chemical_formula_sum            'C23 H29 Cl N3 V'
_chemical_formula_weight         433.90
_chemical_name_systematic
;
pyridinechloro-(bis[1-(2-N,N-dimethylaminomethyl)phenyl])vanadium(III)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.283(3)
_cell_length_b                   15.706(3)
_cell_length_c                   16.990(3)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    295
_cell_measurement_theta_max      11
_cell_measurement_theta_min      7
_cell_volume                     2210.3(10)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4 software'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELX76  (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Finefocus Mo Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.076
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4349
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.57
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       'Needle shaped'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.42
_refine_ls_abs_structure_details
;
Both enantiomorphic structures were refined and the one with
the lowest R-values is reported here.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2454
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.08
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.000102F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          2454
_reflns_number_total             3885
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ab1185.cif
_cod_data_source_block           S422A
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.000102F^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)+0.000102F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C23 H29 Cl1 N3 V1'
_cod_database_code               2009926