#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:03:52 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230364 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/76/7057684.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_7057684
loop_
_publ_author_name
'Banerjee, Saikat'
'Patra, Roumi'
'Ghorai, Pravat'
'Brandão, Paula'
'Chowdhury, Sougata Ghosh'
'Karmakar, Parimal'
'Saha, Amrita'
_publ_section_title
;
 Syntheses, crystal structures, DNA binding, DNA cleavage and DFT study of
 Co(iii) complexes involving azo-appended Schiff base ligands
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16571
_journal_paper_doi               10.1039/C8NJ02235F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C42 H56 Cl Co N8 O10'
_chemical_formula_weight         927.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-07-24 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.955(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2354(9)
_cell_length_b                   25.781(3)
_cell_length_c                   10.4573(10)
_cell_measurement_reflns_used    490
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.98
_cell_volume                     2414.5(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CHAR
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            82070
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.217
_diffrn_reflns_theta_min         2.407
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_correction_T_min  0.8248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0887P)²+4.2967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5659
_reflns_number_total             6521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj02235f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057683--7057685.cif.
;
_cod_database_code               7057684
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.500000 0.500000 0.000000 0.01800(14) Uani 1 2 d S . P . .
O1 O 0.55822(19) 0.56332(7) 0.10531(19) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.4770(3) 0.58755(10) 0.1517(3) 0.0228(5) Uani 1 1 d . . . . .
C3 C 0.4938(3) 0.64275(10) 0.1714(3) 0.0265(5) Uani 1 1 d . . . . .
C4 C 0.4126(3) 0.67015(10) 0.2220(3) 0.0290(5) Uani 1 1 d . . . . .
H4 H 0.424972 0.706627 0.234988 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3110(3) 0.64413(11) 0.2545(3) 0.0289(5) Uani 1 1 d . . . . .
C6 C 0.2909(3) 0.59160(11) 0.2349(3) 0.0277(5) Uani 1 1 d . . . . .
H6 H 0.221891 0.574425 0.256681 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3725(3) 0.56306(10) 0.1824(3) 0.0248(5) Uani 1 1 d . . . . .
O2 O 0.5930(2) 0.66389(8) 0.1341(3) 0.0350(5) Uani 1 1 d . . . . .
C9 C 0.6046(4) 0.71909(12) 0.1401(5) 0.0461(8) Uani 1 1 d . . . . .
H9A H 0.506090 0.734319 0.077370 0.055 Uiso 1 1 calc R U . . .
H9B H 0.674110 0.730126 0.105934 0.055 Uiso 1 1 calc R U . . .
H9C H 0.641550 0.730739 0.240971 0.055 Uiso 1 1 calc R U . . .
N4 N 0.2215(3) 0.66916(9) 0.3067(3) 0.0306(5) Uani 1 1 d . . . . .
N3 N 0.2388(3) 0.71711(10) 0.3173(3) 0.0325(5) Uani 1 1 d . . . . .
C12 C 0.1460(3) 0.74234(12) 0.3662(3) 0.0311(6) Uani 1 1 d . . . . .
C13 C 0.1468(4) 0.79550(12) 0.3606(4) 0.0377(6) Uani 1 1 d . . . . .
H13 H 0.205263 0.812539 0.325137 0.045 Uiso 1 1 calc R U . . .
C14 C 0.0628(4) 0.82453(13) 0.4064(4) 0.0410(7) Uani 1 1 d . . . . .
H14 H 0.064223 0.861310 0.401779 0.049 Uiso 1 1 calc R U . . .
C15 C -0.0227(3) 0.80060(13) 0.4586(3) 0.0352(6) Uani 1 1 d . . . . .
C16 C -0.0226(3) 0.74690(13) 0.4647(4) 0.0379(7) Uani 1 1 d . . . . .
H16 H -0.080050 0.729954 0.501402 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0602(4) 0.71734(12) 0.4180(4) 0.0373(6) Uani 1 1 d . . . . .
H17 H 0.058277 0.680539 0.421420 0.045 Uiso 1 1 calc R U . . .
C18 C -0.1118(4) 0.83227(16) 0.5099(4) 0.0502(9) Uani 1 1 d . . . . .
H18A H -0.099613 0.869208 0.496208 0.060 Uiso 1 1 calc R U . . .
H18B H -0.076279 0.825368 0.613750 0.060 Uiso 1 1 calc R U . . .
H18C H -0.217541 0.822869 0.453297 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3587(3) 0.50762(10) 0.1770(3) 0.0250(5) Uani 1 1 d . . . . .
H19 H 0.307330 0.492290 0.222608 0.030 Uiso 1 1 calc R U . . .
N1 N 0.4107(2) 0.47708(8) 0.1149(2) 0.0219(4) Uani 1 1 d . . . . .
C21 C 0.4178(3) 0.42162(10) 0.1489(3) 0.0265(5) Uani 1 1 d . . . . .
H21A H 0.384985 0.401092 0.058394 0.032 Uiso 1 1 calc R U . . .
H21B H 0.349739 0.413870 0.188675 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5787(3) 0.40629(11) 0.2615(3) 0.0291(5) Uani 1 1 d . . . . .
C23 C 0.6298(4) 0.43589(15) 0.4042(3) 0.0416(7) Uani 1 1 d . . . . .
H23A H 0.728141 0.423173 0.477391 0.050 Uiso 1 1 calc R U . . .
H23B H 0.557865 0.430537 0.439410 0.050 Uiso 1 1 calc R U . . .
H23C H 0.636310 0.472963 0.387329 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5763(4) 0.34768(13) 0.2875(4) 0.0438(8) Uani 1 1 d . . . . .
H24A H 0.677373 0.335919 0.356722 0.053 Uiso 1 1 calc R U . . .
H24B H 0.540834 0.329168 0.194716 0.053 Uiso 1 1 calc R U . . .
H24C H 0.509301 0.340607 0.327745 0.053 Uiso 1 1 calc R U . . .
C25 C 0.6865(3) 0.41545(10) 0.2006(3) 0.0261(5) Uani 1 1 d . . . . .
H25A H 0.788783 0.406395 0.277267 0.031 Uiso 1 1 calc R U . . .
H25B H 0.659512 0.391571 0.117354 0.031 Uiso 1 1 calc R U . . .
N2 N 0.6880(2) 0.46928(8) 0.1507(2) 0.0224(4) Uani 1 1 d . . . . .
H26A H 0.754619 0.470303 0.116601 0.027 Uiso 1 1 calc R U . . .
H26B H 0.724269 0.490258 0.230609 0.027 Uiso 1 1 calc R U . . .
O200 O 1.1197(4) 0.46792(14) 0.5767(5) 0.0969(15) Uani 1 1 d . . . . .
O100 O 1.2087(7) 0.4333(2) 0.3764(7) 0.1296(19) Uani 1 1 d . . . . .
C100 C 1.2503(7) 0.3785(3) 0.4222(6) 0.0639(19) Uani 0.735(11) 1 d . . P A 1
H10A H 1.237303 0.357882 0.338135 0.077 Uiso 0.735(11) 1 calc R U P A 1
H10B H 1.186080 0.364617 0.459533 0.077 Uiso 0.735(11) 1 calc R U P A 1
H10C H 1.354798 0.376888 0.499160 0.077 Uiso 0.735(11) 1 calc R U P A 1
C101 C 1.1118(17) 0.4057(8) 0.4066(16) 0.059(5) Uani 0.265(11) 1 d . . P A 2
H10D H 1.114167 0.369051 0.383076 0.071 Uiso 0.265(11) 1 calc R U P A 2
H10E H 1.010385 0.419268 0.347777 0.071 Uiso 0.265(11) 1 calc R U P A 2
H10F H 1.141976 0.409153 0.510614 0.071 Uiso 0.265(11) 1 calc R U P A 2
O300 O 0.9092(7) 0.5797(2) 0.3084(12) 0.205(4) Uani 1 1 d . . . B 2
Cl Cl 0.9874(3) 0.47638(13) 0.1297(3) 0.0804(8) Uani 0.5 1 d . . P . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 Co O1 180.0 . 3_665
O1 Co N1 89.28(8) . 3_665
O1 Co N1 90.72(8) 3_665 3_665
O1 Co N1 90.72(8) . .
O1 Co N1 89.28(8) 3_665 .
N1 Co N1 180.0 3_665 .
O1 Co N2 88.33(8) . .
O1 Co N2 91.67(8) 3_665 .
N1 Co N2 92.73(9) 3_665 .
N1 Co N2 87.27(9) . .
O1 Co N2 91.67(8) . 3_665
O1 Co N2 88.33(8) 3_665 3_665
N1 Co N2 87.27(9) 3_665 3_665
N1 Co N2 92.73(9) . 3_665
N2 Co N2 180.0 . 3_665
C2 O1 Co 123.34(15) . .
O1 C2 C7 124.1(2) . .
O1 C2 C3 118.3(2) . .
C7 C2 C3 117.6(2) . .
O2 C3 C4 125.2(2) . .
O2 C3 C2 114.1(2) . .
C4 C3 C2 120.7(2) . .
C3 C4 C5 120.1(2) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 120.6(2) . .
C6 C5 N4 115.2(2) . .
C4 C5 N4 124.2(2) . .
C5 C6 C7 120.0(3) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C2 C7 C6 121.0(2) . .
C2 C7 C19 120.7(2) . .
C6 C7 C19 118.0(2) . .
C3 O2 C9 116.3(2) . .
O2 C9 H9A 109.5 . .
O2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 N4 C5 113.1(2) . .
N4 N3 C12 113.0(2) . .
C13 C12 C17 119.8(3) . .
C13 C12 N3 114.7(3) . .
C17 C12 N3 125.4(3) . .
C12 C13 C14 120.4(3) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 120.8(3) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 118.6(3) . .
C14 C15 C18 120.6(3) . .
C16 C15 C18 120.9(3) . .
C15 C16 C17 121.2(3) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
C12 C17 C16 119.2(3) . .
C12 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 C7 124.9(2) . .
N1 C19 H19 117.6 . .
C7 C19 H19 117.6 . .
C19 N1 C21 117.3(2) . .
C19 N1 Co 124.40(18) . .
C21 N1 Co 117.91(16) . .
N1 C21 C22 110.2(2) . .
N1 C21 H21A 109.6 . .
C22 C21 H21A 109.6 . .
N1 C21 H21B 109.6 . .
C22 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C23 C22 C25 110.7(2) . .
C23 C22 C24 110.2(3) . .
C25 C22 C24 107.5(2) . .
C23 C22 C21 110.7(2) . .
C25 C22 C21 111.1(2) . .
C24 C22 C21 106.5(2) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N2 C25 C22 114.9(2) . .
N2 C25 H25A 108.5 . .
C22 C25 H25A 108.5 . .
N2 C25 H25B 108.5 . .
C22 C25 H25B 108.5 . .
H25A C25 H25B 107.5 . .
C25 N2 Co 118.99(15) . .
C25 N2 H26A 107.6 . .
Co N2 H26A 107.6 . .
C25 N2 H26B 107.6 . .
Co N2 H26B 107.6 . .
H26A N2 H26B 107.0 . .
O100 C100 H10A 109.5 . .
O100 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
O100 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
O100 C101 H10D 109.5 . .
O100 C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
O100 C101 H10F 109.5 . .
H10D C101 H10F 109.5 . .
H10E C101 H10F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co O1 1.8967(17) .
Co O1 1.8968(17) 3_665
Co N1 1.922(2) 3_665
Co N1 1.922(2) .
Co N2 1.969(2) .
Co N2 1.969(2) 3_665
O1 C2 1.306(3) .
C2 C7 1.407(4) .
C2 C3 1.436(4) .
C3 O2 1.364(3) .
C3 C4 1.377(4) .
C4 C5 1.410(4) .
C4 H4 0.9500 .
C5 C6 1.370(4) .
C5 N4 1.427(3) .
C6 C7 1.409(3) .
C6 H6 0.9500 .
C7 C19 1.435(4) .
O2 C9 1.427(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
N4 N3 1.246(3) .
N3 C12 1.435(4) .
C12 C13 1.372(4) .
C12 C17 1.392(4) .
C13 C14 1.388(4) .
C13 H13 0.9500 .
C14 C15 1.381(5) .
C14 H14 0.9500 .
C15 C16 1.386(5) .
C15 C18 1.504(4) .
C16 C17 1.392(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 N1 1.288(3) .
C19 H19 0.9500 .
N1 C21 1.466(3) .
C21 C22 1.542(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.525(4) .
C22 C25 1.536(4) .
C22 C24 1.538(4) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 N2 1.485(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
N2 H26A 0.9100 .
N2 H26B 0.9100 .
O100 C101 1.376(17) .
O100 C100 1.487(8) .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C101 H10F 0.9800 .
