#------------------------------------------------------------------------------
#$Date: 2017-07-18 05:23:39 +0300 (Tue, 18 Jul 2017) $
#$Revision: 198775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/36/7043663.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_7043663
loop_
_publ_author_name
'Wang, Shi'
'Li, Ya-Juan'
'Ju, Fei-Fei'
'Xu, Wu-Tan'
'Kagesawa, Koichi'
'Li, Yong-hua'
'Yamashita, Masahiro'
'Huang, Wei'
_publ_section_title
;
 The molecular and supramolecular aspects in mononuclear manganese(III)
 Schiff-base spin crossover complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01718A
_journal_year                    2017
_chemical_formula_sum            'C22 H28 Cl Mn N4 O2'
_chemical_formula_weight         470.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-18 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5805(10)
_cell_length_b                   16.0064(19)
_cell_length_c                   17.325(2)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.55
_cell_volume                     2102.2(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10749
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         3.198
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.418
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.418
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0647
_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)+7.8077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2211
_reflns_number_total             2377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01718a2.cif
_cod_data_source_block           2
_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 
;
_cod_database_code               7043663
_shelx_shelxl_version_number     2014/7
_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+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'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
Mn1 Mn 0.2500 0.2500 0.04152(4) 0.00919(18) Uani 1 2 d S T P
O1 O 0.3538(3) 0.35639(14) 0.03831(13) 0.0118(5) Uani 1 1 d . . .
C1 C 0.4165(4) 0.3978(2) 0.09841(18) 0.0115(6) Uani 1 1 d . . .
C2 C 0.4150(5) 0.4857(2) 0.0975(2) 0.0150(7) Uani 1 1 d . . .
H1 H 0.3667 0.5143 0.0544 0.018 Uiso 1 1 calc R U .
C3 C 0.4826(5) 0.5309(2) 0.1583(2) 0.0163(7) Uani 1 1 d . . .
H2 H 0.4753 0.5901 0.1577 0.020 Uiso 1 1 calc R U .
C4 C 0.5618(5) 0.4906(2) 0.2209(2) 0.0182(7) Uani 1 1 d . . .
H3 H 0.6126 0.5222 0.2617 0.022 Uiso 1 1 calc R U .
C5 C 0.5656(5) 0.4048(2) 0.22301(19) 0.0152(7) Uani 1 1 d . . .
H4 H 0.6201 0.3773 0.2653 0.018 Uiso 1 1 calc R U .
C6 C 0.4898(4) 0.3571(2) 0.16331(18) 0.0120(6) Uani 1 1 d . . .
C7 C 0.5095(4) 0.26734(19) 0.16460(18) 0.0119(6) Uani 1 1 d . . .
H5 H 0.5851 0.2440 0.2027 0.014 Uiso 1 1 calc R U .
N1 N 0.4320(4) 0.21661(17) 0.11790(16) 0.0113(5) Uani 1 1 d . . .
C8 C 0.5059(5) 0.1317(2) 0.11313(19) 0.0129(6) Uani 1 1 d . . .
H6 H 0.4094 0.0901 0.1157 0.015 Uiso 1 1 calc R U .
H7 H 0.5861 0.1218 0.1573 0.015 Uiso 1 1 calc R U .
C9 C 0.6068(5) 0.1214(2) 0.0377(2) 0.0160(7) Uani 1 1 d . . .
H8 H 0.6703 0.0674 0.0389 0.019 Uiso 1 1 calc R U .
H9 H 0.6963 0.1663 0.0341 0.019 Uiso 1 1 calc R U .
C10 C 0.4919(5) 0.1241(2) -0.03436(19) 0.0162(7) Uani 1 1 d . . .
H10 H 0.5648 0.1105 -0.0801 0.019 Uiso 1 1 calc R U .
H11 H 0.3981 0.0813 -0.0301 0.019 Uiso 1 1 calc R U .
N2 N 0.4099(4) 0.20728(17) -0.04533(15) 0.0124(6) Uani 1 1 d . . .
H12 H 0.5076 0.2486 -0.0517 0.015 Uiso 1 1 calc R U .
C11 C 0.3025(5) 0.2099(2) -0.11650(19) 0.0169(7) Uani 1 1 d . . .
H13 H 0.2218 0.1613 -0.1182 0.020 Uiso 1 1 calc R U .
H14 H 0.3800 0.2077 -0.1624 0.020 Uiso 1 1 calc R U .
Cl1 Cl 0.7500 0.2500 0.85423(6) 0.0155(2) Uani 1 2 d S T 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'
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
O1 Mn1 O1 176.60(14) 2 .
O1 Mn1 N1 88.44(11) 2 2
O1 Mn1 N1 93.83(11) . 2
O1 Mn1 N1 93.83(11) 2 .
O1 Mn1 N1 88.44(11) . .
N1 Mn1 N1 96.39(16) 2 .
O1 Mn1 N2 85.60(10) 2 .
O1 Mn1 N2 91.90(10) . .
N1 Mn1 N2 171.99(11) 2 .
N1 Mn1 N2 89.34(11) . .
O1 Mn1 N2 91.90(10) 2 2
O1 Mn1 N2 85.60(10) . 2
N1 Mn1 N2 89.35(11) 2 2
N1 Mn1 N2 171.99(11) . 2
N2 Mn1 N2 85.52(16) . 2
C1 O1 Mn1 125.6(2) . .
O1 C1 C2 119.3(3) . .
O1 C1 C6 122.5(3) . .
C2 C1 C6 118.2(3) . .
C3 C2 C1 120.9(3) . .
C3 C2 H1 119.5 . .
C1 C2 H1 119.5 . .
C2 C3 C4 120.8(3) . .
C2 C3 H2 119.6 . .
C4 C3 H2 119.6 . .
C5 C4 C3 119.4(3) . .
C5 C4 H3 120.3 . .
C3 C4 H3 120.3 . .
C4 C5 C6 121.0(3) . .
C4 C5 H4 119.5 . .
C6 C5 H4 119.5 . .
C5 C6 C1 119.7(3) . .
C5 C6 C7 119.1(3) . .
C1 C6 C7 120.7(3) . .
N1 C7 C6 124.8(3) . .
N1 C7 H5 117.6 . .
C6 C7 H5 117.6 . .
C7 N1 C8 116.3(3) . .
C7 N1 Mn1 124.5(2) . .
C8 N1 Mn1 118.4(2) . .
N1 C8 C9 109.8(3) . .
N1 C8 H6 109.7 . .
C9 C8 H6 109.7 . .
N1 C8 H7 109.7 . .
C9 C8 H7 109.7 . .
H6 C8 H7 108.2 . .
C8 C9 C10 114.4(3) . .
C8 C9 H8 108.7 . .
C10 C9 H8 108.7 . .
C8 C9 H9 108.7 . .
C10 C9 H9 108.7 . .
H8 C9 H9 107.6 . .
N2 C10 C9 111.7(3) . .
N2 C10 H10 109.3 . .
C9 C10 H10 109.3 . .
N2 C10 H11 109.3 . .
C9 C10 H11 109.3 . .
H10 C10 H11 107.9 . .
C11 N2 C10 111.3(3) . .
C11 N2 Mn1 106.1(2) . .
C10 N2 Mn1 117.0(2) . .
C11 N2 H12 107.3 . .
C10 N2 H12 107.3 . .
Mn1 N2 H12 107.3 . .
N2 C11 C11 108.3(2) . 2
N2 C11 H13 110.0 . .
C11 C11 H13 110.0 2 .
N2 C11 H14 110.0 . .
C11 C11 H14 110.0 2 .
H13 C11 H14 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.877(2) 2
Mn1 O1 1.877(2) .
Mn1 N1 1.985(3) 2
Mn1 N1 1.985(3) .
Mn1 N2 2.049(3) .
Mn1 N2 2.049(3) 2
O1 C1 1.323(4) .
C1 C2 1.408(5) .
C1 C6 1.413(4) .
C2 C3 1.377(5) .
C2 H1 0.9500 .
C3 C4 1.398(5) .
C3 H2 0.9500 .
C4 C5 1.373(5) .
C4 H3 0.9500 .
C5 C6 1.408(5) .
C5 H4 0.9500 .
C6 C7 1.445(4) .
C7 N1 1.288(4) .
C7 H5 0.9500 .
N1 C8 1.472(4) .
C8 C9 1.523(5) .
C8 H6 0.9900 .
C8 H7 0.9900 .
C9 C10 1.523(5) .
C9 H8 0.9900 .
C9 H9 0.9900 .
C10 N2 1.482(4) .
C10 H10 0.9900 .
C10 H11 0.9900 .
N2 C11 1.478(4) .
N2 H12 1.0000 .
C11 C11 1.511(7) 2
C11 H13 0.9900 .
C11 H14 0.9900 .
