#------------------------------------------------------------------------------
#$Date: 2020-07-28 04:19:40 +0300 (Tue, 28 Jul 2020) $
#$Revision: 254613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240959.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_7240959
loop_
_publ_author_name
'Basak, Tanmoy'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 A theoretical insight into non-covalent supramolecular interactions in
 the solid state structures of two octahedral iron(III)complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00955E
_journal_year                    2020
_chemical_formula_sum            'C26 H36 Cl Fe N6 O4 Se2'
_chemical_formula_weight         745.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.996(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0615(8)
_cell_length_b                   14.0088(8)
_cell_length_c                   10.0527(5)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.06
_cell_volume                     3326.3(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20491
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.690
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_transmission_factor_max   0.857
_exptl_transmission_factor_min   0.665
_refine_diff_density_max         3.149
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1260P)²+18.7922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2412
_reflns_number_total             2913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00955e1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240959
_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.
;
loop_
_space_group_symop_operation_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_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
Cl1 Cl 0.500000 0.7624(3) 0.750000 0.0957(14) Uani 1 2 d S T P . .
Fe1 Fe 0.750000 0.750000 0.500000 0.0263(3) Uani 1 2 d S . P . .
Se1 Se 0.88585(4) 0.85971(6) 0.90407(8) 0.0625(4) Uani 1 1 d . . . . .
O2 O 0.81251(16) 0.6638(3) 0.4821(4) 0.0328(9) Uani 1 1 d . . . . .
O1 O 0.88314(19) 0.5693(3) 0.3594(5) 0.0451(11) Uani 1 1 d . . . . .
N1 N 0.72684(19) 0.6520(3) 0.6396(5) 0.0287(10) Uani 1 1 d . . . . .
N3 N 0.8031(2) 0.8214(4) 0.6624(5) 0.0360(11) Uani 1 1 d . . . . .
N2 N 0.5824(2) 0.7442(4) 0.5469(6) 0.0454(14) Uani 1 1 d . . . . .
H2A H 0.563665 0.763180 0.610438 0.054 Uiso 1 1 calc R U . . .
H2B H 0.613497 0.779866 0.554568 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8124(2) 0.5690(4) 0.4898(5) 0.0287(12) Uani 1 1 d . . . . .
C8 C 0.7427(2) 0.5645(4) 0.6454(6) 0.0329(13) Uani 1 1 d . . . . .
H8 H 0.729399 0.526243 0.708214 0.040 Uiso 1 1 calc R U . . .
C2 C 0.8492(2) 0.5155(4) 0.4252(6) 0.0325(13) Uani 1 1 d . . . . .
C6 C 0.7790(2) 0.5187(4) 0.5651(6) 0.0323(12) Uani 1 1 d . . . . .
C13 C 0.8344(3) 0.8347(4) 0.7539(8) 0.0400(15) Uani 1 1 d . . . . .
C9 C 0.6910(3) 0.6817(5) 0.7368(6) 0.0368(13) Uani 1 1 d . . . . .
H9A H 0.684801 0.750030 0.729326 0.044 Uiso 1 1 calc R U . . .
H9B H 0.710850 0.668206 0.828181 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6338(3) 0.6313(5) 0.7132(7) 0.0478(17) Uani 1 1 d . . . . .
H10A H 0.640091 0.563665 0.730595 0.057 Uiso 1 1 calc R U . . .
H10B H 0.612124 0.655331 0.777971 0.057 Uiso 1 1 calc R U . . .
C5 C 0.7817(3) 0.4176(4) 0.5732(7) 0.0437(15) Uani 1 1 d . . . . .
H5 H 0.759724 0.384759 0.624950 0.052 Uiso 1 1 calc R U . . .
C3 C 0.8506(3) 0.4177(5) 0.4326(7) 0.0444(15) Uani 1 1 d . . . . .
H3A H 0.874945 0.383874 0.388268 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5993(3) 0.6436(5) 0.5724(8) 0.0472(17) Uani 1 1 d . . . . .
H11A H 0.6220(12) 0.6226(13) 0.505(4) 0.057 Uiso 1 1 calc R U . . .
H11B H 0.5649(19) 0.603(2) 0.5617(11) 0.057 Uiso 1 1 calc R U . . .
C4 C 0.8163(3) 0.3689(5) 0.5053(8) 0.0488(17) Uani 1 1 d . . . . .
H4 H 0.817019 0.302571 0.507719 0.059 Uiso 1 1 calc R U . . .
C1 C 0.9207(3) 0.5196(6) 0.2900(9) 0.060(2) Uani 1 1 d . . . . .
H1A H 0.944565 0.478127 0.352219 0.090 Uiso 1 1 calc R U . . .
H1B H 0.943655 0.564681 0.252979 0.090 Uiso 1 1 calc R U . . .
H1C H 0.899130 0.482366 0.217951 0.090 Uiso 1 1 calc R U . . .
C12 C 0.5473(4) 0.7609(8) 0.4149(9) 0.075(3) Uani 1 1 d . . . . .
H12A H 0.569641 0.753130 0.346018 0.113 Uiso 1 1 calc R U . . .
H12B H 0.532431 0.824626 0.411182 0.113 Uiso 1 1 calc R U . . .
H12C H 0.516622 0.715977 0.400044 0.113 Uiso 1 1 calc R U . . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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
O2 Fe1 O2 180.0 7_666 . ?
O2 Fe1 N1 92.02(16) 7_666 . ?
O2 Fe1 N1 87.98(16) . . ?
O2 Fe1 N1 87.98(16) 7_666 7_666 ?
O2 Fe1 N1 92.02(16) . 7_666 ?
N1 Fe1 N1 180.0 . 7_666 ?
O2 Fe1 N3 89.95(18) 7_666 . ?
O2 Fe1 N3 90.05(18) . . ?
N1 Fe1 N3 89.54(19) . . ?
N1 Fe1 N3 90.46(19) 7_666 . ?
O2 Fe1 N3 90.05(18) 7_666 7_666 ?
O2 Fe1 N3 89.95(18) . 7_666 ?
N1 Fe1 N3 90.45(19) . 7_666 ?
N1 Fe1 N3 89.55(19) 7_666 7_666 ?
N3 Fe1 N3 180.0 . 7_666 ?
C7 O2 Fe1 126.7(3) . . ?
C2 O1 C1 117.3(5) . . ?
C8 N1 C9 116.4(5) . . ?
C8 N1 Fe1 122.6(4) . . ?
C9 N1 Fe1 121.1(4) . . ?
C13 N3 Fe1 161.6(5) . . ?
C12 N2 C11 113.9(7) . . ?
C12 N2 H2A 108.8 . . ?
C11 N2 H2A 108.8 . . ?
C12 N2 H2B 108.8 . . ?
C11 N2 H2B 108.8 . . ?
H2A N2 H2B 107.7 . . ?
O2 C7 C6 122.9(5) . . ?
O2 C7 C2 119.7(5) . . ?
C6 C7 C2 117.3(5) . . ?
N1 C8 C6 127.2(5) . . ?
N1 C8 H8 116.4 . . ?
C6 C8 H8 116.4 . . ?
O1 C2 C3 124.4(5) . . ?
O1 C2 C7 114.5(5) . . ?
C3 C2 C7 121.1(5) . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 C8 123.3(5) . . ?
C5 C6 C8 115.8(5) . . ?
N3 C13 Se1 178.5(6) . . ?
N1 C9 C10 112.9(5) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 114.4(5) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
N2 C11 C10 110.9(6) . . ?
N2 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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
Fe1 O2 1.963(4) 7_666 ?
Fe1 O2 1.963(4) . ?
Fe1 N1 2.113(4) . ?
Fe1 N1 2.113(4) 7_666 ?
Fe1 N3 2.122(6) . ?
Fe1 N3 2.122(6) 7_666 ?
Se1 C13 1.794(8) . ?
O2 C7 1.331(7) . ?
O1 C2 1.371(7) . ?
O1 C1 1.425(7) . ?
N1 C8 1.281(7) . ?
N1 C9 1.482(7) . ?
N3 C13 1.088(9) . ?
N2 C12 1.450(11) . ?
N2 C11 1.475(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
C7 C6 1.396(8) . ?
C7 C2 1.410(8) . ?
C8 C6 1.448(8) . ?
C8 H8 0.9300 . ?
C2 C3 1.372(8) . ?
C6 C5 1.419(8) . ?
C9 C10 1.522(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.508(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 C4 1.358(9) . ?
C5 H5 0.9300 . ?
C3 C4 1.383(9) . ?
C3 H3A 0.9300 . ?
C11 H11A 1.00(5) . ?
C11 H11B 1.00(5) . ?
C4 H4 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
