#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/95/2009534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009534
loop_
_publ_author_name
'Sorensen, K.L.'
'Ziller, J.W.'
'Doherty, N.M.'
_publ_section_title
;
 mer-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       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_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
_diffrn_reflns_number            2628
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 98
_diffrn_standards_interval_time  98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.005
_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
_refine_diff_density_max         0.44
_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 = [σ²(|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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
V(1) .00405(8) .41645(6) .75109(5) .0215(3)
Cl(1) .07330(10) .57100(10) .82750(10) .0307(4)
Cl(2) -.12430(10) .51060(10) .64310(10) .0294(4)
Cl(3) -.04840(10) .24980(10) .68760(10) .0310(4)
N(1) .2054(4) .4236(3) .6817(2) .0239(13)
N(2) .1199(4) .3248(3) .8521(2) .0222(12)
N(3) -.1926(4) .4039(3) .8247(2) .0223(12)
C(1) .3314(5) .4585(4) .7190(3) .0302(16)
C(2) .4616(5) .4622(4) .6773(3) .0376(18)
C(3) .4658(5) .4274(4) .5934(3) .0376(18)
C(4) .3359(6) .3935(4) .5536(3) .0418(19)
C(5) .2093(6) .3915(4) .5993(3) .0337(17)
C(6) .0968(5) .3441(4) .9356(3) .0271(16)
C(7) .1645(5) .2849(4) 1.0018(3) .0315(16)
C(8) .2611(5) .2041(4) .9815(3) .0324(17)
C(9) .2866(5) .1846(4) .8955(3) .0304(17)
C(10) .2134(5) .2455(3) .8338(3) .0263(15)
C(11) -.2677(5) .4931(4) .8450(3) .0252(15)
C(12) -.3954(5) .4892(4) .8911(3) .0324(17)
C(13) -.4465(5) .3906(4) .9169(3) .0320(17)
C(14) -.3701(5) .2989(4) .8970(3) .0314(17)
C(15) -.2448(5) .3092(4) .8510(3) .0307(17)
H(1A) .3304 .4827 .7775 .800
H(2A) .5489 .4884 .7067 .800
H(3A) .5562 .4263 .5636 .800
H(4A) .3336 .3718 .4944 .800
H(5A) .1202 .3668 .5710 .800
H(6A) .0307 .4008 .9504 .800
H(7A) .1446 .3003 1.0607 .800
H(8A) .3098 .1625 1.0260 .800
H(9A) .3537 .1291 .8794 .800
H(10A) .2304 .2304 .7744 .800
H(11A) -.2322 .5622 .8270 .800
H(12A) -.4464 .5543 .9048 .800
H(13A) -.5351 .3860 .9482 .800
H(14A) -.4032 .2293 .9151 .800
H(15A) -.1922 .2448 .8369 .800
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl(1) V(1) Cl(2) 94.40(10) yes
Cl(2) V(1) Cl(3) 92.80(10) yes
Cl(2) V(1) N(1) 91.90(10) yes
Cl(1) V(1) N(2) 86.90(10) yes
Cl(3) V(1) N(2) 86.00(10) yes
Cl(1) V(1) N(3) 90.20(10) yes
Cl(3) V(1) N(3) 89.90(10) yes
N(2) V(1) N(3) 88.30(10) yes
V(1) N(1) C(1) 121.8(3) no
C(1) N(1) C(5) 117.2(4) no
V(1) N(2) C(10) 121.7(3) no
V(1) N(3) C(11) 120.2(3) no
C(11) N(3) C(15) 117.5(4) no
C(1) C(2) C(3) 119.4(4) no
C(3) C(4) C(5) 119.7(5) no
N(2) C(6) C(7) 122.8(4) no
C(7) C(8) C(9) 118.6(4) no
N(2) C(10) C(9) 123.4(4) no
C(11) C(12) C(13) 118.8(4) no
C(13) C(14) C(15) 118.5(4) no
Cl(1) V(1) Cl(3) 172.90(10) yes
Cl(1) V(1) N(1) 90.10(10) yes
Cl(3) V(1) N(1) 89.40(10) yes
Cl(2) V(1) N(2) 178.50(10) yes
N(1) V(1) N(2) 89.00(10) yes
Cl(2) V(1) N(3) 90.80(10) yes
N(1) V(1) N(3) 177.30(10) yes
V(1) N(1) C(5) 121.1(3) no
V(1) N(2) C(6) 121.0(3) no
C(6) N(2) C(10) 117.3(4) no
V(1) N(3) C(15) 122.4(3) no
N(1) C(1) C(2) 123.3(4) no
C(2) C(3) C(4) 117.8(5) no
N(1) C(5) C(4) 122.6(4) no
C(6) C(7) C(8) 118.9(4) no
C(8) C(9) C(10) 118.9(4) no
N(3) C(11) C(12) 122.3(4) no
C(12) C(13) C(14) 119.4(4) no
N(3) C(15) C(14) 123.5(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
V(1) Cl(1) 2.3300(10) yes
V(1) Cl(3) 2.3310(10) yes
V(1) N(2) 2.181(4) yes
N(1) C(1) 1.340(6) no
N(2) C(6) 1.345(6) no
N(3) C(11) 1.345(6) no
C(1) C(2) 1.373(7) no
C(3) C(4) 1.382(7) no
C(6) C(7) 1.391(6) no
C(8) C(9) 1.388(7) no
C(11) C(12) 1.390(6) no
C(13) C(14) 1.374(7) no
V(1) Cl(2) 2.3260(10) yes
V(1) N(1) 2.165(4) yes
V(1) N(3) 2.168(4) yes
N(1) C(5) 1.344(6) no
N(2) C(10) 1.339(6) no
N(3) C(15) 1.337(6) no
C(2) C(3) 1.377(7) no
C(4) C(5) 1.377(7) no
C(7) C(8) 1.378(7) no
C(9) C(10) 1.376(6) no
C(12) C(13) 1.373(7) no
C(14) C(15) 1.376(7) no
