#------------------------------------------------------------------------------
#$Date: 2021-07-09 13:04:03 +0300 (Fri, 09 Jul 2021) $
#$Revision: 267440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564103.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_1564103
loop_
_publ_author_name
'Tyagi, Nidhi'
'Singh, Ovender'
'Mishra, Rakesh K.'
'Ghosh, Kaushik'
_publ_section_title
;
 Bio-macromolecular interaction studies: Synthesis, crystal structure of
 water-soluble manganese(II) complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119882
_journal_paper_doi               10.1016/j.ica.2020.119882
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C17 H16 Cl2 Mn N4 O'
_chemical_formula_sum            'C17 H16 Cl2 Mn N4 O'
_chemical_formula_weight         418.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6212(4)
_cell_length_b                   10.6416(5)
_cell_length_c                   20.3192(9)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.46
_cell_volume                     1864.15(15)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SAINT'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20154
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.005
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       squar
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_refine_diff_density_max         1.342
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 1240 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0599
_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)+(0.0600P)²+2.7005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3460
_reflns_number_total             4622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-512-119882.cif
_cod_data_source_block           shelx
_cod_database_code               1564103
_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
Mn01 Mn 0.92190(11) 0.26633(10) 0.80787(5) 0.0499(3) Uani 1 1 d . . . . .
Cl1 Cl 0.8203(2) 0.08858(16) 0.87062(8) 0.0559(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9533(4) 0.1764(4) 0.70111(11) 0.1274(13) Uani 1 1 d . . . . .
N1 N 0.7031(6) 0.3797(5) 0.8004(3) 0.0535(13) Uani 1 1 d . . . . .
N3 N 0.9082(6) 0.4074(5) 0.8922(2) 0.0446(11) Uani 1 1 d . . . . .
N4 N 1.1511(5) 0.2647(6) 0.8618(2) 0.0483(12) Uani 1 1 d . . . . .
C13 C 1.1610(7) 0.3398(6) 0.9157(3) 0.0430(13) Uani 1 1 d . . . . .
N2 N 0.7753(7) 0.4739(5) 0.8989(3) 0.0545(14) Uani 1 1 d . . . . .
C6 C 0.7594(9) 0.5674(6) 0.9503(4) 0.0560(17) Uani 1 1 d . . . . .
C4 C 0.5317(9) 0.5326(8) 0.8465(5) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.508979 0.588891 0.880160 0.085 Uiso 1 1 calc R U . . .
C5 C 0.6691(8) 0.4622(7) 0.8479(4) 0.0554(17) Uani 1 1 d . . . . .
C14 C 1.2944(8) 0.3421(6) 0.9541(3) 0.0546(17) Uani 1 1 d . . . . .
H14 H 1.299463 0.391641 0.991700 0.065 Uiso 1 1 calc R U . . .
C16 C 1.4099(8) 0.1948(7) 0.8805(4) 0.0613(18) Uani 1 1 d . . . . .
H16 H 1.493093 0.145092 0.867467 0.074 Uiso 1 1 calc R U . . .
C17 C 1.2725(8) 0.1959(7) 0.8454(4) 0.0573(17) Uani 1 1 d . . . . .
H17 H 1.265262 0.145383 0.808143 0.069 Uiso 1 1 calc R U . . .
C12 C 1.0246(7) 0.4168(6) 0.9307(3) 0.0459(13) Uani 1 1 d . . . . .
H12 H 1.022934 0.470355 0.966836 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7021(10) 0.5328(8) 1.0113(4) 0.0643(19) Uani 1 1 d . . . . .
H11 H 0.675067 0.449587 1.019331 0.077 Uiso 1 1 calc R U . . .
C15 C 1.4192(8) 0.2693(7) 0.9351(4) 0.0613(18) Uani 1 1 d . . . . .
H15 H 1.510230 0.271074 0.959689 0.074 Uiso 1 1 calc R U . . .
C1 C 0.6023(10) 0.3661(8) 0.7499(4) 0.071(2) Uani 1 1 d . . . . .
H1 H 0.625831 0.308764 0.716852 0.085 Uiso 1 1 calc R U . . .
C3 C 0.4322(11) 0.5172(8) 0.7952(6) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.340577 0.563216 0.793682 0.102 Uiso 1 1 calc R U . . .
C10 C 0.6854(12) 0.6211(9) 1.0598(4) 0.078(2) Uani 1 1 d . . . . .
H10 H 0.647885 0.598112 1.101001 0.093 Uiso 1 1 calc R U . . .
C2 C 0.4665(10) 0.4334(9) 0.7452(6) 0.085(3) Uani 1 1 d . . . . .
H2 H 0.399942 0.422897 0.709654 0.102 Uiso 1 1 calc R U . . .
C7 C 0.7995(12) 0.6895(8) 0.9380(5) 0.086(3) Uani 1 1 d . . . . .
H7 H 0.837497 0.712638 0.896895 0.103 Uiso 1 1 calc R U . . .
O1 O 1.0306(13) 0.4246(9) 0.7491(5) 0.139(4) Uani 1 1 d . . . . .
H1A H 0.970695 0.492981 0.736240 0.167 Uiso 1 1 calc R U . . .
H1B H 1.135135 0.421189 0.737967 0.167 Uiso 1 1 calc R U . . .
C9 C 0.7250(12) 0.7457(10) 1.0470(5) 0.087(3) Uani 1 1 d . . . . .
H9 H 0.711446 0.806273 1.079537 0.104 Uiso 1 1 calc R U . . .
C8 C 0.7831(13) 0.7792(8) 0.9878(6) 0.099(4) Uani 1 1 d . . . . .
H8 H 0.812059 0.862099 0.980090 0.118 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
N1 Mn01 N4 140.5(2) . .
N1 Mn01 O1 85.0(3) . .
N4 Mn01 O1 84.2(3) . .
N1 Mn01 N3 69.7(2) . .
N4 Mn01 N3 71.72(19) . .
O1 Mn01 N3 85.9(3) . .
N1 Mn01 Cl2 104.43(18) . .
N4 Mn01 Cl2 109.78(16) . .
O1 Mn01 Cl2 76.9(3) . .
N3 Mn01 Cl2 162.28(17) . .
N1 Mn01 Cl1 98.65(15) . .
N4 Mn01 Cl1 93.12(15) . .
O1 Mn01 Cl1 176.4(3) . .
N3 Mn01 Cl1 95.68(14) . .
Cl2 Mn01 Cl1 101.81(11) . .
C5 N1 C1 118.5(7) . .
C5 N1 Mn01 119.2(5) . .
C1 N1 Mn01 122.3(5) . .
C12 N3 N2 124.3(6) . .
C12 N3 Mn01 118.1(4) . .
N2 N3 Mn01 117.6(4) . .
C17 N4 C13 118.7(5) . .
C17 N4 Mn01 125.1(5) . .
C13 N4 Mn01 116.2(4) . .
N4 C13 C14 121.0(6) . .
N4 C13 C12 116.5(5) . .
C14 C13 C12 122.5(6) . .
N3 N2 C5 115.9(6) . .
N3 N2 C6 120.7(6) . .
C5 N2 C6 122.5(6) . .
C7 C6 C11 120.5(7) . .
C7 C6 N2 119.8(7) . .
C11 C6 N2 119.8(6) . .
C3 C4 C5 118.9(9) . .
N1 C5 N2 116.9(6) . .
N1 C5 C4 121.5(7) . .
N2 C5 C4 121.6(7) . .
C15 C14 C13 118.6(7) . .
C15 C16 C17 117.7(7) . .
N4 C17 C16 123.6(7) . .
N3 C12 C13 117.4(6) . .
C10 C11 C6 120.0(8) . .
C16 C15 C14 120.4(6) . .
N1 C1 C2 122.9(9) . .
C4 C3 C2 120.4(8) . .
C11 C10 C9 119.5(8) . .
C1 C2 C3 117.9(9) . .
C6 C7 C8 119.4(8) . .
C8 C9 C10 120.5(8) . .
C9 C8 C7 120.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn01 N1 2.244(6) .
Mn01 N4 2.259(5) .
Mn01 O1 2.267(7) .
Mn01 N3 2.282(5) .
Mn01 Cl2 2.386(3) .
Mn01 Cl1 2.443(2) .
N1 C5 1.337(9) .
N1 C1 1.352(9) .
N3 C12 1.276(8) .
N3 N2 1.353(7) .
N4 C17 1.320(8) .
N4 C13 1.359(8) .
C13 C14 1.390(9) .
C13 C12 1.465(9) .
N2 C5 1.388(10) .
N2 C6 1.450(9) .
C6 C7 1.368(10) .
C6 C11 1.384(10) .
C4 C3 1.361(13) .
C4 C5 1.402(10) .
C14 C15 1.381(10) .
C16 C15 1.366(11) .
C16 C17 1.384(10) .
C11 C10 1.370(11) .
C1 C2 1.375(12) .
C3 C2 1.383(15) .
C10 C9 1.393(13) .
C7 C8 1.398(13) .
C9 C8 1.352(13) .
