#------------------------------------------------------------------------------
#$Date: 2025-08-21 15:03:24 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/72/7027247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027247
loop_
_publ_author_name
'Gibson, Vernon C.'
'Newton, Claire'
'Redshaw, Carl'
'Solan, Gregory A.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Chromium ethylene polymerisation catalysts bearing reduced Schiff-base
 N,O-chelate ligands
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              827
_journal_paper_doi               10.1039/a900118b
_journal_year                    1999
_chemical_formula_sum            'C46 H64 Cr N2 O2'
_chemical_formula_weight         728.99
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.73(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.645(5)
_cell_length_b                   18.382(4)
_cell_length_c                   17.243(8)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      4.92
_cell_volume                     4219(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3778
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        9.17
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_obs          0.0603
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0626P)²+0.2976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1580
_refine_ls_wR_factor_obs         0.1253
_reflns_number_observed          2158
_reflns_number_total             3669
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900118bsup1.cif
_cod_data_source_block           VG9741
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.2976P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0626P)^2^+0.2976P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4218.8(25)
_cod_original_sg_symbol_H-M      I2/a
_cod_original_formula_sum        'C46 H64 N2 O2 Cr'
_cod_database_code               7027247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cr Cr 0.2500 0.04531(5) 0.5000 0.0440(3) Uani 1 d S
N N 0.3609(2) 0.1259(2) 0.5305(2) 0.0312(7) Uani 1 d D
H H 0.3470(35) 0.1482(24) 0.5733(17) 0.052(15) Uiso 1 d D
O O 0.3452(2) -0.02770(13) 0.5458(2) 0.0379(7) Uani 1 d .
C1 C 0.4617(3) 0.0974(2) 0.5631(3) 0.0484(12) Uani 1 d .
H1A H 0.5073(3) 0.1381(2) 0.5812(3) 0.058 Uiso 1 calc R
H1B H 0.4858(3) 0.0720(2) 0.5209(3) 0.058 Uiso 1 calc R
C2 C 0.4647(3) 0.0463(2) 0.6308(2) 0.0329(8) Uani 1 d .
C3 C 0.4085(3) -0.0186(2) 0.6161(2) 0.0305(8) Uani 1 d .
C4 C 0.4197(3) -0.0720(2) 0.6767(2) 0.0318(8) Uani 1 d .
C5 C 0.4841(3) -0.0555(2) 0.7492(2) 0.0325(8) Uani 1 d .
H5A H 0.4926(3) -0.0908(2) 0.7895(2) 0.039 Uiso 1 calc R
C6 C 0.5369(3) 0.0098(2) 0.7662(2) 0.0329(8) Uani 1 d .
C7 C 0.5261(3) 0.0604(2) 0.7060(2) 0.0311(8) Uani 1 d .
H7A H 0.5604(3) 0.1050(2) 0.7153(2) 0.037 Uiso 1 calc R
C8 C 0.3604(3) -0.1436(2) 0.6620(3) 0.0336(9) Uani 1 d .
C9 C 0.2472(3) -0.1263(2) 0.6486(3) 0.0490(12) Uani 1 d .
H9A H 0.2343(3) -0.1008(2) 0.6945(3) 0.073 Uiso 1 calc R
H9B H 0.2091(3) -0.1713(2) 0.6410(3) 0.073 Uiso 1 calc R
H9C H 0.2271(3) -0.0960(2) 0.6017(3) 0.073 Uiso 1 calc R
C10 C 0.3803(3) -0.1840(2) 0.5892(3) 0.0405(10) Uani 1 d .
H10A H 0.3640(3) -0.1525(2) 0.5430(3) 0.061 Uiso 1 calc R
H10B H 0.3390(3) -0.2274(2) 0.5797(3) 0.061 Uiso 1 calc R
H10C H 0.4506(3) -0.1976(2) 0.5987(3) 0.061 Uiso 1 calc R
C11 C 0.3872(4) -0.1955(2) 0.7332(3) 0.0491(12) Uani 1 d .
H11A H 0.3753(4) -0.1714(2) 0.7804(3) 0.074 Uiso 1 calc R
H11B H 0.4575(4) -0.2090(2) 0.7417(3) 0.074 Uiso 1 calc R
H11C H 0.3458(4) -0.2388(2) 0.7227(3) 0.074 Uiso 1 calc R
C12 C 0.6052(3) 0.0225(2) 0.8488(2) 0.0400(10) Uani 1 d .
C13 C 0.6971(4) -0.0271(3) 0.8589(3) 0.0550(13) Uani 1 d .
H13A H 0.7332(4) -0.0165(3) 0.8176(3) 0.083 Uiso 1 calc R
H13B H 0.6755(4) -0.0775(3) 0.8548(3) 0.083 Uiso 1 calc R
H13C H 0.7409(4) -0.0188(3) 0.9106(3) 0.083 Uiso 1 calc R
C14 C 0.5487(4) 0.0055(3) 0.9140(3) 0.0582(13) Uani 1 d .
H14A H 0.4904(4) 0.0369(3) 0.9079(3) 0.087 Uiso 1 calc R
H14B H 0.5927(4) 0.0138(3) 0.9657(3) 0.087 Uiso 1 calc R
H14C H 0.5273(4) -0.0449(3) 0.9098(3) 0.087 Uiso 1 calc R
C15 C 0.6404(4) 0.1018(3) 0.8610(3) 0.0609(15) Uani 1 d .
H15A H 0.6768(4) 0.1150(3) 0.8206(3) 0.091 Uiso 1 calc R
H15B H 0.6842(4) 0.1072(3) 0.9132(3) 0.091 Uiso 1 calc R
H15C H 0.5825(4) 0.1334(3) 0.8568(3) 0.091 Uiso 1 calc R
C16 C 0.3594(3) 0.1805(2) 0.4702(2) 0.0301(8) Uani 1 d .
C17 C 0.3797(3) 0.2532(2) 0.4916(3) 0.0470(12) Uani 1 d .
C18 C 0.3778(4) 0.3027(3) 0.4301(4) 0.072(2) Uani 1 d .
H18A H 0.3905(4) 0.3521(3) 0.4425(4) 0.086 Uiso 1 calc R
C19 C 0.3581(4) 0.2814(4) 0.3525(4) 0.079(2) Uani 1 d .
H19A H 0.3583(4) 0.3159(4) 0.3122(4) 0.095 Uiso 1 calc R
C20 C 0.3377(4) 0.2089(4) 0.3328(3) 0.066(2) Uani 1 d .
H20A H 0.3236(4) 0.1948(4) 0.2791(3) 0.079 Uiso 1 calc R
C21 C 0.3379(3) 0.1574(2) 0.3912(2) 0.0374(9) Uani 1 d .
C22 C 0.4008(5) 0.2783(3) 0.5769(4) 0.081(2) Uani 1 d .
H22A H 0.4165(5) 0.3298(3) 0.5794(4) 0.121 Uiso 1 d R
H22B H 0.4575(5) 0.2513(3) 0.6076(4) 0.121 Uiso 1 d R
H22C H 0.3421(5) 0.2698(3) 0.5988(4) 0.121 Uiso 1 d R
C23 C 0.3153(4) 0.0796(3) 0.3722(4) 0.072(2) Uani 1 d .
H23A H 0.2431(4) 0.0728(3) 0.3566(4) 0.109 Uiso 1 d R
H23B H 0.3422(4) 0.0501(3) 0.4186(4) 0.109 Uiso 1 d R
H23C H 0.3457(4) 0.0649(3) 0.3288(4) 0.109 Uiso 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O Cr O 90.9(2) 2_556 .
O Cr N 169.93(14) 2_556 .
O Cr N 90.28(11) . .
O Cr N 90.28(11) 2_556 2_556
O Cr N 169.93(14) . 2_556
N Cr N 90.3(2) . 2_556
C16 N C1 112.9(3) . .
C16 N Cr 114.5(2) . .
C1 N Cr 114.1(2) . .
C3 O Cr 122.1(2) . .
N C1 C2 112.8(4) . .
C7 C2 C3 120.8(3) . .
C7 C2 C1 120.9(3) . .
C3 C2 C1 118.1(3) . .
O C3 C2 119.1(3) . .
O C3 C4 121.7(3) . .
C2 C3 C4 119.2(3) . .
C5 C4 C3 117.0(3) . .
C5 C4 C8 122.6(3) . .
C3 C4 C8 120.3(3) . .
C4 C5 C6 124.7(4) . .
C7 C6 C5 117.2(3) . .
C7 C6 C12 122.5(3) . .
C5 C6 C12 120.3(3) . .
C6 C7 C2 120.9(3) . .
C10 C8 C11 107.5(3) . .
C10 C8 C4 111.5(3) . .
C11 C8 C4 112.1(3) . .
C10 C8 C9 109.2(3) . .
C11 C8 C9 107.6(4) . .
C4 C8 C9 108.8(3) . .
C14 C12 C13 109.1(4) . .
C14 C12 C15 106.7(4) . .
C13 C12 C15 109.1(4) . .
C14 C12 C6 110.4(4) . .
C13 C12 C6 109.1(3) . .
C15 C12 C6 112.3(3) . .
C21 C16 C17 122.4(4) . .
C21 C16 N 117.3(3) . .
C17 C16 N 120.3(4) . .
C18 C17 C16 117.0(5) . .
C18 C17 C22 120.7(5) . .
C16 C17 C22 122.2(4) . .
C19 C18 C17 121.7(5) . .
C18 C19 C20 120.1(5) . .
C21 C20 C19 120.9(5) . .
C20 C21 C16 117.9(5) . .
C20 C21 C23 122.3(5) . .
C16 C21 C23 119.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr O 1.913(3) 2_556
Cr O 1.913(3) .
Cr N 2.100(3) .
Cr N 2.100(3) 2_556
N C16 1.444(5) .
N C1 1.463(5) .
O C3 1.336(4) .
C1 C2 1.492(6) .
C2 C7 1.404(5) .
C2 C3 1.410(5) .
C3 C4 1.417(5) .
C4 C5 1.394(5) .
C4 C8 1.538(5) .
C5 C6 1.397(5) .
C6 C7 1.378(5) .
C6 C12 1.539(5) .
C8 C10 1.533(6) .
C8 C11 1.535(5) .
C8 C9 1.543(5) .
C12 C14 1.529(7) .
C12 C13 1.530(6) .
C12 C15 1.534(6) .
C16 C21 1.396(6) .
C16 C17 1.398(5) .
C17 C18 1.393(7) .
C17 C22 1.508(8) .
C18 C19 1.364(10) .
C19 C20 1.387(9) .
C20 C21 1.382(7) .
C21 C23 1.484(7) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168348059
