#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/90/7239044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7239044
loop_
_publ_author_name
'Wang, Xuan'
'Xing, Yong Heng'
'Bai, Feng Ying'
'Wang, Xin Yu'
'Guan, Qing Lin'
'Hou, Ya Nan'
'Zhang, Rui'
'Shi, Zhan'
_publ_section_title
;
 Synthesis, structure, and surface photovoltage properties of a series of
 novel d7--d10 metal complexes with pincer N-heterocycle ligands
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              16021
_journal_paper_doi               10.1039/c3ra41459k
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C17 H24 Co N14'
_chemical_formula_weight         483.43
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.365(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.860(4)
_cell_length_b                   11.386(4)
_cell_length_c                   11.379(3)
_cell_measurement_reflns_used    1772
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.16
_cell_volume                     2174.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6532
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0624P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                1468
_reflns_number_total             1912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra41459k.txt
_cod_data_source_block           wx60
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7239044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co Co 1.0000 0.75668(4) 0.2500 0.0410(2) Uani 1 2 d S
C1 C 0.95878(15) 0.5145(2) 0.1666(2) 0.0361(6) Uani 1 1 d .
C2 C 1.0000 0.3446(3) 0.2500 0.0379(9) Uani 1 2 d S
C3 C 0.95817(16) 0.1638(2) 0.1516(2) 0.0453(7) Uani 1 1 d .
H3A H 0.9804 0.0853 0.1498 0.054 Uiso 1 1 calc R
H3B H 0.9674 0.2022 0.0780 0.054 Uiso 1 1 calc R
C4 C 0.86983(18) 0.1546(3) 0.1598(3) 0.0564(8) Uani 1 1 d .
H4A H 0.8458 0.1111 0.0935 0.085 Uiso 1 1 calc R
H4B H 0.8471 0.2320 0.1597 0.085 Uiso 1 1 calc R
H4C H 0.8602 0.1150 0.2315 0.085 Uiso 1 1 calc R
C5 C 0.86579(15) 0.5544(2) -0.0169(2) 0.0385(6) Uani 1 1 d .
C6 C 0.84011(16) 0.6580(2) -0.0642(2) 0.0433(7) Uani 1 1 d .
H6A H 0.8064 0.6681 -0.1329 0.052 Uiso 1 1 calc R
C7 C 0.87366(16) 0.7478(2) 0.0093(2) 0.0392(6) Uani 1 1 d .
C8 C 0.86285(19) 0.8775(3) 0.0001(3) 0.0532(8) Uani 1 1 d .
H8A H 0.8540 0.9089 0.0761 0.080 Uiso 1 1 calc R
H8B H 0.8178 0.8949 -0.0551 0.080 Uiso 1 1 calc R
H8C H 0.9098 0.9124 -0.0266 0.080 Uiso 1 1 calc R
C9 C 0.84606(17) 0.4320(3) -0.0551(3) 0.0517(7) Uani 1 1 d .
H9A H 0.8165 0.4332 -0.1314 0.078 Uiso 1 1 calc R
H9B H 0.8145 0.3956 0.0008 0.078 Uiso 1 1 calc R
H9C H 0.8944 0.3882 -0.0593 0.078 Uiso 1 1 calc R
N1 N 1.0000 0.5790(3) 0.2500 0.0385(7) Uani 1 2 d S
N2 N 0.91918(13) 0.70353(19) 0.09778(19) 0.0419(5) Uani 1 1 d .
N3 N 1.07165(16) 0.8510(2) 0.1617(2) 0.0561(7) Uani 1 1 d .
N4 N 0.95656(12) 0.40073(18) 0.15904(18) 0.0374(5) Uani 1 1 d .
N5 N 1.0000 0.2293(2) 0.2500 0.0391(7) Uani 1 2 d S
N6 N 0.91493(12) 0.58292(18) 0.08288(18) 0.0374(5) Uani 1 1 d .
N7 N 1.14174(17) 0.8635(2) 0.1778(2) 0.0486(6) Uani 1 1 d .
N8 N 1.20910(18) 0.8803(3) 0.1883(3) 0.0776(9) Uani 1 1 d .
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'
Co Co 0.3494 0.9721 '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
N3 Co N3 113.61(16) 2_755 .
N3 Co N1 123.20(8) 2_755 .
N3 Co N1 123.19(8) . .
N3 Co N2 96.53(10) 2_755 2_755
N3 Co N2 100.91(10) . 2_755
N1 Co N2 73.93(6) . 2_755
N3 Co N2 100.91(10) 2_755 .
N3 Co N2 96.53(10) . .
N1 Co N2 73.93(6) . .
N2 Co N2 147.87(12) 2_755 .
N4 C1 N1 127.1(2) . .
N4 C1 N6 120.3(2) . .
N1 C1 N6 112.6(2) . .
N5 C2 N4 117.82(16) . 2_755
N5 C2 N4 117.82(16) . .
N4 C2 N4 124.4(3) 2_755 .
N5 C3 C4 113.3(2) . .
N5 C3 H3A 108.9 . .
C4 C3 H3A 108.9 . .
N5 C3 H3B 108.9 . .
C4 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 N6 105.5(2) . .
C6 C5 C9 130.3(2) . .
N6 C5 C9 124.1(2) . .
C5 C6 C7 107.6(2) . .
C5 C6 H6A 126.2 . .
C7 C6 H6A 126.2 . .
N2 C7 C6 110.6(2) . .
N2 C7 C8 119.6(2) . .
C6 C7 C8 129.7(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C1 N1 C1 113.6(3) . 2_755
C1 N1 Co 123.21(15) . .
C1 N1 Co 123.21(15) 2_755 .
C7 N2 N6 105.5(2) . .
C7 N2 Co 141.28(19) . .
N6 N2 Co 113.12(15) . .
N7 N3 Co 129.7(2) . .
C1 N4 C2 113.9(2) . .
C2 N5 C3 120.50(14) . 2_755
C2 N5 C3 120.50(14) . .
C3 N5 C3 119.0(3) 2_755 .
C5 N6 N2 110.7(2) . .
C5 N6 C1 132.2(2) . .
N2 N6 C1 117.0(2) . .
N8 N7 N3 176.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N3 1.962(3) 2_755
Co N3 1.962(3) .
Co N1 2.023(3) .
Co N2 2.187(2) 2_755
Co N2 2.187(2) .
C1 N4 1.298(3) .
C1 N1 1.341(3) .
C1 N6 1.389(3) .
C2 N5 1.313(4) .
C2 N4 1.369(3) 2_755
C2 N4 1.369(3) .
C3 N5 1.470(3) .
C3 C4 1.505(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.351(4) .
C5 N6 1.381(3) .
C5 C9 1.488(4) .
C6 C7 1.405(4) .
C6 H6A 0.9300 .
C7 N2 1.308(3) .
C7 C8 1.491(4) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
N1 C1 1.341(3) 2_755
N2 N6 1.385(3) .
N3 N7 1.187(3) .
N5 C3 1.470(3) 2_755
N7 N8 1.147(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168340674
