#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:39:54 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059322.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_7059322
loop_
_publ_author_name
'Daga, Pooja'
'Majee, Prakash'
'Singha, Debal Kanti'
'Manna, Priyanka'
'Hui, Sayani'
'Ghosh, Ananta Kumar'
'Mahata, Partha'
'Mondal, Sudip Kumar'
_publ_section_title
;
 Dramatic luminescence signal from a Co(ii)-based metal--organic compound
 due to the construction of charge-transfer bands with Al3+ and Fe3+ ions
 in water: steady-state and time-resolved spectroscopic studies
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4376
_journal_page_last               4385
_journal_paper_doi               10.1039/D0NJ00295J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C14 H12 Co0.5 N2 O3 S2'
_chemical_formula_weight         349.84
_chemical_name_common            'Cobalt-organic Compound'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-20 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   15.4094(13)
_cell_length_b                   16.5616(14)
_cell_length_c                   46.034(4)
_cell_measurement_reflns_used    3271
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.182
_cell_measurement_theta_min      1.770
_cell_volume                     11748.1(17)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1432
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            92123
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.182
_diffrn_reflns_theta_min         1.770
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Pink Colored'
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       'Block Shaped'
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0646P)²+104.2606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2707
_reflns_number_total             3271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00295j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7059322.cif.

 Adding full bibliography for 7059322.cif.
;
_cod_original_cell_volume        11748.0(17)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'C14 H12 Co0.50 N2 O3 S2'
_cod_database_code               7059322
_shelx_shelxl_version_number     2018/3
_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   0.898
_shelx_estimated_absorpt_t_max   0.930
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
Co01 Co 0.625000 0.625000 0.39886(2) 0.02165(15) Uani 1 2 d S T P . .
S1 S 0.35969(5) 0.43457(4) 0.30412(2) 0.03006(19) Uani 1 1 d . . . . .
S2 S 0.90610(8) 0.42858(6) 0.54132(2) 0.0593(3) Uani 1 1 d . . . . .
O1 O 0.53323(12) 0.71659(12) 0.40081(5) 0.0311(5) Uani 1 1 d . . . . .
O2 O 0.60268(13) 0.81688(13) 0.42318(5) 0.0375(5) Uani 1 1 d . . . . .
O3 O 0.70026(15) 0.68424(15) 0.43121(6) 0.0357(5) Uani 1 1 d . . . . .
N1 N 0.54449(14) 0.56255(14) 0.36691(5) 0.0261(5) Uani 1 1 d . . . . .
C1 C 0.53635(17) 0.78540(16) 0.41261(6) 0.0254(6) Uani 1 1 d . . . . .
C7 C 0.43226(17) 0.47991(16) 0.32944(6) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.45268(17) 0.83194(16) 0.41409(6) 0.0241(6) Uani 1 1 d . . . . .
C3 C 0.45344(19) 0.91546(17) 0.41499(8) 0.0353(7) Uani 1 1 d . . . . .
H3 H 0.505909 0.943046 0.416078 0.042 Uiso 1 1 calc R U . . .
N2 N 0.7605(3) 0.6041(2) 0.48266(7) 0.0612(9) Uani 1 1 d . . . . .
C4 C 0.3741(2) 0.79197(18) 0.41427(8) 0.0389(8) Uani 1 1 d . . . . .
H4 H 0.373094 0.735829 0.413895 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4204(2) 0.5604(2) 0.33566(9) 0.0490(10) Uani 1 1 d . . . . .
H8 H 0.374570 0.588823 0.327439 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4776(2) 0.5983(2) 0.35426(8) 0.0449(9) Uani 1 1 d . . . . .
H9 H 0.468493 0.652688 0.358180 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5550(2) 0.4850(2) 0.36041(9) 0.0474(9) Uani 1 1 d . . . . .
H5 H 0.602051 0.458001 0.368557 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5005(2) 0.44178(19) 0.34228(9) 0.0469(9) Uani 1 1 d . . . . .
H6 H 0.510336 0.387187 0.338900 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8466(2) 0.4929(2) 0.51755(7) 0.0432(8) Uani 1 1 d . . . . .
C10 C 0.7470(3) 0.5253(3) 0.48065(10) 0.0675(13) Uani 1 1 d . . . . .
H10 H 0.706173 0.507636 0.467202 0.081 Uiso 1 1 calc R U . . .
C13 C 0.8584(3) 0.5745(2) 0.52136(9) 0.0578(11) Uani 1 1 d . . . . .
H13 H 0.895057 0.593756 0.535827 0.069 Uiso 1 1 calc R U . . .
C11 C 0.7888(3) 0.4678(3) 0.49696(10) 0.0645(12) Uani 1 1 d . . . . .
H11 H 0.778011 0.413184 0.494055 0.077 Uiso 1 1 calc R U . . .
C14 C 0.8148(3) 0.6275(3) 0.50336(10) 0.0636(12) Uani 1 1 d . . . . .
H14 H 0.824126 0.682582 0.505882 0.076 Uiso 1 1 calc R U . . .
H3B H 0.681(3) 0.730(3) 0.4317(9) 0.052(12) Uiso 1 1 d . . . . .
H3A H 0.709(3) 0.666(3) 0.4463(10) 0.061(15) Uiso 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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O1 Co01 O1 175.04(12) . 14 ?
O1 Co01 O3 90.23(9) . . ?
O1 Co01 O3 86.29(9) 14 . ?
O1 Co01 O3 86.30(9) . 14 ?
O1 Co01 O3 90.23(9) 14 14 ?
O3 Co01 O3 91.15(15) . 14 ?
O1 Co01 N1 89.33(8) . . ?
O1 Co01 N1 94.02(9) 14 . ?
O3 Co01 N1 177.88(10) . . ?
O3 Co01 N1 86.76(10) 14 . ?
O1 Co01 N1 94.01(9) . 14 ?
O1 Co01 N1 89.33(8) 14 14 ?
O3 Co01 N1 86.76(10) . 14 ?
O3 Co01 N1 177.88(10) 14 14 ?
N1 Co01 N1 95.34(13) . 14 ?
C7 S1 S1 105.31(10) . 2 ?
C12 S2 S2 106.35(14) . 2_655 ?
C1 O1 Co01 130.68(18) . . ?
Co01 O3 H3B 105(3) . . ?
Co01 O3 H3A 123(3) . . ?
H3B O3 H3A 114(4) . . ?
C9 N1 C5 115.4(3) . . ?
C9 N1 Co01 121.8(2) . . ?
C5 N1 Co01 122.7(2) . . ?
O2 C1 O1 125.2(2) . . ?
O2 C1 C2 118.1(2) . . ?
O1 C1 C2 116.7(2) . . ?
C6 C7 C8 117.5(3) . . ?
C6 C7 S1 125.0(2) . . ?
C8 C7 S1 117.5(2) . . ?
C4 C2 C3 119.1(3) . . ?
C4 C2 C1 120.4(2) . . ?
C3 C2 C1 120.4(3) . . ?
C2 C3 C4 120.0(3) . 2_565 ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 2_565 . ?
C14 N2 C10 115.9(4) . . ?
C2 C4 C3 120.8(3) . 2_565 ?
C2 C4 H4 119.6 . . ?
C3 C4 H4 119.6 2_565 . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 124.5(3) . . ?
N1 C9 H9 117.7 . . ?
C8 C9 H9 117.7 . . ?
N1 C5 C6 124.1(3) . . ?
N1 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C11 C12 C13 118.2(4) . . ?
C11 C12 S2 125.5(3) . . ?
C13 C12 S2 116.2(3) . . ?
N2 C10 C11 124.8(4) . . ?
N2 C10 H10 117.6 . . ?
C11 C10 H10 117.6 . . ?
C12 C13 C14 119.0(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N2 C14 C13 123.5(4) . . ?
N2 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O1 2.0758(18) . ?
Co01 O1 2.0759(19) 14 ?
Co01 O3 2.127(2) . ?
Co01 O3 2.127(2) 14 ?
Co01 N1 2.185(2) . ?
Co01 N1 2.185(2) 14 ?
S1 C7 1.781(3) . ?
S1 S1 2.0287(14) 2 ?
S2 C12 1.781(4) . ?
S2 S2 2.017(2) 2_655 ?
O1 C1 1.263(3) . ?
O2 C1 1.246(3) . ?
O3 H3B 0.82(5) . ?
O3 H3A 0.77(5) . ?
N1 C9 1.323(4) . ?
N1 C5 1.329(4) . ?
C1 C2 1.504(4) . ?
C7 C6 1.361(4) . ?
C7 C8 1.375(4) . ?
C2 C4 1.380(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.388(4) 2_565 ?
C3 H3 0.9300 . ?
N2 C14 1.326(5) . ?
N2 C10 1.325(6) . ?
C4 H4 0.9300 . ?
C8 C9 1.379(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C12 C11 1.365(5) . ?
C12 C13 1.376(5) . ?
C10 C11 1.373(6) . ?
C10 H10 0.9300 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
