#------------------------------------------------------------------------------
#$Date: 2017-03-24 18:57:08 +0200 (Fri, 24 Mar 2017) $
#$Revision: 194481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/12/2001212.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_2001212
loop_
_publ_author_name
'Beddoes, R. L.'
'Eardley, D. R.'
'Mabbs, F. E.'
'Moorcroft, D.'
'Passand, M. A.'
_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       θ/2θ
_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 + 0.0043F²)^-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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
V(1) .08982(7) .14938(9) .0000 .0330(10) 0
O(1) .0159(3) .0631(4) .0028(8) .053(3) 0
N(11) .1890(3) .2863(4) .0003(8) .035(3) 0
N(12) .1601(4) .3904(4) -.0001(9) .038(3) 0
N(21) .0324(7) .2492(8) .0806(6) .045(6) 0
N(22) .0271(7) .3591(10) .0751(7) .049(6) 0
N(31) .0368(6) .2480(8) -.0885(5) .033(5) 0
N(32) .0294(7) .3575(6) -.0724(6) .033(5) 0
B(1) .0656(5) .4105(6) -.0013(13) .039(4) 0
C(11) .2725(4) .2930(6) -.0041(8) .042(4) 0
C(12) .2975(5) .4016(7) -.0042(10) .051(4) 0
C(13) .2252(5) .4595(6) -.0041(9) .049(4) 0
C(14) .3281(5) .1966(8) -.0021(12) .068(7) 0
C(15) .2144(7) .5796(8) .0035(14) .078(7) 0
C(21) -.0075(10) .2280(14) .1539(10) .062(10) 0
C(22) -.0371(12) .3208(13) .1842(8) .061(10) 0
C(23) -.0145(10) .4007(11) .1301(6) .051(8) 0
C(24) -.0119(13) .1098(10) .1820(9) .081(10) 0
C(25) -.0309(12) .5206(14) .1370(11) .072(12) 0
C(31) -.0034(8) .2255(11) -.1512(6) .040(7) 0
C(32) -.0387(10) .3215(15) -.1830(8) .067(9) 0
C(33) -.0170(7) .4038(12) -.1375(8) .047(8) 0
C(34) -.0113(9) .1242(14) -.1836(11) .083(12) 0
C(35) -.0381(12) .5178(17) -.1364(12) .079(12) 0
O(41) .1625(6) .0819(7) -.0807(6) .050(6) 0
C(41) .2001(9) -.0166(9) -.0681(8) .054(8) 0
C(42) .2149(5) -.0599(6) -.0010(9) .051(4) 0
C(43) .1976(7) -.0066(8) .0744(5) .030(5) 0
O(42) .1617(6) .0761(6) .0805(4) .036(5) 0
N(3) .099(2) .240(3) .489(3) .141(11) 0
C(1) .0445(17) .211(2) .4687(14) .067(6) 0
C(2) -.013(2) .188(3) .419(2) .098(9) 3
C(51) .2736 -.1650 -.1438 .052(2) 0
C(52) .3031 -.2081 -.2142 .069(3) 0
C(53) .2885 -.1543 -.2847 .066(4) 0
C(54) .2444 -.0575 -.2848 .078(4) 0
C(55) .2150 -.0144 -.2145 .060(3) 0
C(56) .2296 -.0682 -.1440 .049(3) 0
C(61) .2425 .0080 .2133 .057(3) 0
C(62) .2701 -.0375 .2835 .088(4) 0
C(63) .2836 -.1481 .2883 .123(9) 0
C(64) .2694 -.2131 .2230 .095(4) 0
C(65) .2418 -.1676 .1528 .071(3) 0
C(66) .2284 -.0571 .1480 .039(3) 0
H(1) .052 .501 -.003 ? 0
H(12) .354 .429 -.004 ? 0
H(141) .384 .218 -.001 ? 0
H(142) .319 .155 -.047 ? 0
H(143) .316 .156 .042 ? 0
H(151) .267 .612 .008 ? 0
H(152) .182 .595 .048 ? 0
H(153) .188 .606 -.041 ? 0
H(22) -.067 .330 .232 ? 0
H(241) -.041 .106 .229 ? 0
H(242) .042 .084 .189 ? 0
H(243) -.039 .068 .144 ? 0
H(251) -.059 .535 .184 ? 0
H(252) -.064 .543 .095 ? 0
H(253) .020 .557 .137 ? 0
H(32) -.072 .325 -.230 ? 0
H(341) -.043 .128 -.229 ? 0
H(342) -.038 .079 -.148 ? 0
H(343) .042 .097 -.195 ? 0
H(351) -.075 .533 -.177 ? 0
H(352) .010 .558 -.142 ? 0
H(353) -.063 .535 -.089 ? 0
H(42) .238 -.131 .000 ? 0
H(51) .285 -.205 -.091 ? 0
H(52) .336 -.281 -.214 ? 0
H(53) .311 -.187 -.338 ? 0
H(54) .233 -.017 -.338 ? 0
H(55) .182 .058 -.215 ? 0
H(61) .232 .091 .210 ? 0
H(62) .281 .011 .333 ? 0
H(63) .304 -.182 .341 ? 0
H(64) .280 -.295 .227 ? 0
H(65) .231 -.217 .104 ? 0
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
O(1) V(1) N(11) 174.9(2) yes
O(1) V(1) N(21) 93.3(4) yes
O(1) V(1) N(31) 96.7(4) yes
O(1) V(1) O(41) 99.7(4) yes
O(1) V(1) O(42) 95.5(4) yes
O(41) V(1) O(42) 87.0(3) yes
O(41) V(1) N(31) 89.1(4) yes
O(42) V(1) N(21) 94.1(5) yes
N(21) V(1) N(31) 87.0(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
V(1) O(1) 1.596(5) yes
V(1) O(41) 1.986(10) yes
V(1) O(42) 2.007(8) yes
V(1) N(11) 2.326(5) yes
V(1) N(21) 2.067(10) yes
V(1) N(31) 2.121(10) yes
O(42) C(43) 1.183(12) yes
O(41) C(41) 1.382(14) yes
C(41) C(42) 1.287(18) yes
C(42) C(43) 1.472(17) yes
N(11) C(11) 1.336(9) yes
N(11) N(12) 1.376(7) yes
N(21) C(21) 1.43(2) yes
N(21) N(22) 1.373(14) yes
N(31) C(31) 1.279(14) yes
N(31) N(32) 1.395(12) yes
