#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:00:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045410.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_7045410
loop_
_publ_author_name
'Mahapatra, Prithwish'
'Giri, Sanjib'
'Drew, Michael G. B.'
'Ghosh, Ashutosh'
_publ_section_title
;
 Control of nuclearity in heterometallic CuII-MnII
 complexes derived from asymmetric Schiff bases: structures and magnetic
 properties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3568
_journal_page_last               3579
_journal_paper_doi               10.1039/c7dt04766e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C36 H36 Cl4 Cu2 Mn2 N4 O4'
_chemical_formula_weight         967.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                108.443(6)
_cell_angle_beta                 113.238(4)
_cell_angle_gamma                96.187(6)
_cell_formula_units_Z            1
_cell_length_a                   9.946(3)
_cell_length_b                   11.530(7)
_cell_length_c                   11.732(4)
_cell_measurement_reflns_used    360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.150
_cell_measurement_theta_min      1.932
_cell_volume                     1130.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material
'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7720
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.150
_diffrn_reflns_theta_max         25.150
_diffrn_reflns_theta_min         1.932
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0556P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2328
_reflns_number_total             3916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04766e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' 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 7045410--7045413.cif.
;
_cod_original_cell_volume        1130.1(9)
_cod_database_code               7045410
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.02734(6) 0.03190(6) 0.27266(6) 0.0433(2) Uani 1 1 d . .
Mn1 Mn 0.38508(8) 0.06028(7) 0.37723(7) 0.0394(2) Uani 1 1 d . .
Cl1 Cl 0.50000(14) 0.17042(13) 0.28711(13) 0.0522(4) Uani 1 1 d . .
Cl2 Cl 0.43436(14) -0.14403(13) 0.37468(12) 0.0493(4) Uani 1 1 d . .
O2 O 0.1609(3) -0.0359(3) 0.2023(3) 0.0435(9) Uani 1 1 d . .
O1 O 0.2188(3) 0.1416(3) 0.4181(3) 0.0415(9) Uani 1 1 d . .
N1 N -0.0719(4) 0.0896(4) 0.3907(4) 0.0462(11) Uani 1 1 d . .
N2 N -0.1522(4) -0.0768(4) 0.1105(4) 0.0487(11) Uani 1 1 d . .
C1 C 0.2297(6) 0.2622(5) 0.4874(5) 0.0438(13) Uani 1 1 d . .
C2 C 0.3536(6) 0.3578(5) 0.5252(5) 0.0533(15) Uani 1 1 d . .
H2 H 0.432049 0.336745 0.505769 0.064 Uiso 1 1 calc R U
C3 C 0.3649(7) 0.4820(6) 0.5900(5) 0.0660(17) Uani 1 1 d . .
H3 H 0.449670 0.544287 0.613360 0.079 Uiso 1 1 calc R U
C4 C 0.2507(7) 0.5157(6) 0.6213(6) 0.0704(18) Uani 1 1 d . .
H4 H 0.255419 0.600592 0.662118 0.085 Uiso 1 1 calc R U
C5 C 0.1305(7) 0.4215(6) 0.5908(6) 0.0695(18) Uani 1 1 d . .
H5 H 0.056460 0.443660 0.616440 0.083 Uiso 1 1 calc R U
C6 C 0.1148(6) 0.2925(5) 0.5221(5) 0.0473(14) Uani 1 1 d . .
C7 C -0.0197(6) 0.1981(6) 0.4903(5) 0.0526(15) Uani 1 1 d . .
C8 C -0.0931(6) 0.2335(7) 0.5838(6) 0.082(2) Uani 1 1 d . .
H8A H -0.187808 0.250409 0.537847 0.123 Uiso 1 1 calc R U
H8B H -0.026728 0.307859 0.662779 0.123 Uiso 1 1 calc R U
H8C H -0.110976 0.164606 0.609806 0.123 Uiso 1 1 calc R U
C9 C -0.2105(6) 0.0012(6) 0.3663(6) 0.0622(17) Uani 1 1 d . .
H9A H -0.286874 0.047176 0.365285 0.075 Uiso 1 1 calc R U
H9B H -0.185395 -0.024947 0.441406 0.075 Uiso 1 1 calc R U
C10 C -0.2784(6) -0.1155(6) 0.2379(6) 0.0699(19) Uani 1 1 d . .
H10A H -0.376545 -0.158867 0.223282 0.084 Uiso 1 1 calc R U
H10B H -0.213461 -0.172423 0.247242 0.084 Uiso 1 1 calc R U
C11 C -0.2981(6) -0.0864(6) 0.1165(6) 0.0669(18) Uani 1 1 d . .
H11A H -0.377667 -0.153371 0.034941 0.080 Uiso 1 1 calc R U
H11B H -0.325979 -0.007136 0.124736 0.080 Uiso 1 1 calc R U
C12 C -0.1517(6) -0.1458(5) 0.0016(5) 0.0506(14) Uani 1 1 d . .
H12 H -0.246850 -0.190804 -0.070377 0.061 Uiso 1 1 calc R U
C13 C -0.0254(6) -0.1638(5) -0.0255(5) 0.0477(14) Uani 1 1 d . .
C14 C -0.0534(7) -0.2386(5) -0.1560(5) 0.0604(16) Uani 1 1 d . .
H14 H -0.153261 -0.271080 -0.223446 0.072 Uiso 1 1 calc R U
C15 C 0.0591(7) -0.2660(6) -0.1884(5) 0.0648(17) Uani 1 1 d . .
H15 H 0.037631 -0.317274 -0.275942 0.078 Uiso 1 1 calc R U
C16 C 0.2090(7) -0.2145(6) -0.0860(6) 0.0655(17) Uani 1 1 d . .
H16 H 0.288086 -0.232866 -0.105702 0.079 Uiso 1 1 calc R U
C17 C 0.2410(6) -0.1383(5) 0.0417(5) 0.0535(15) Uani 1 1 d . .
H17 H 0.341723 -0.104227 0.107101 0.064 Uiso 1 1 calc R U
C18 C 0.1266(6) -0.1100(5) 0.0770(5) 0.0421(13) Uani 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'
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'
Cu Cu 0.3201 1.2651 '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_3
O1 Cu1 O2 80.86(13) .
O1 Cu1 N2 171.99(16) .
O2 Cu1 N2 92.68(16) .
O1 Cu1 N1 89.50(15) .
O2 Cu1 N1 162.96(14) .
N2 Cu1 N1 97.90(18) .
O1 Mn1 O2 70.62(12) .
O1 Mn1 Cl1 112.11(11) .
O2 Mn1 Cl1 99.99(10) .
O1 Mn1 Cl2 128.58(10) .
O2 Mn1 Cl2 91.01(10) .
Cl1 Mn1 Cl2 118.33(6) .
O1 Mn1 Cl2 91.37(9) 2_656
O2 Mn1 Cl2 153.09(9) 2_656
Cl1 Mn1 Cl2 105.39(6) 2_656
Cl2 Mn1 Cl2 84.80(5) 2_656
Mn1 Cl2 Mn1 95.20(5) 2_656
C18 O2 Cu1 128.5(3) .
C18 O2 Mn1 129.2(3) .
Cu1 O2 Mn1 101.91(14) .
C1 O1 Cu1 120.2(3) .
C1 O1 Mn1 129.5(3) .
Cu1 O1 Mn1 105.01(14) .
C7 N1 C9 117.9(5) .
C7 N1 Cu1 123.4(4) .
C9 N1 Cu1 118.7(4) .
C12 N2 C11 118.3(4) .
C12 N2 Cu1 124.3(4) .
C11 N2 Cu1 117.3(3) .
O1 C1 C2 120.5(5) .
O1 C1 C6 120.2(5) .
C2 C1 C6 119.3(5) .
C3 C2 C1 122.1(5) .
C2 C3 C4 120.2(6) .
C5 C4 C3 118.5(6) .
C4 C5 C6 122.5(5) .
C1 C6 C5 117.4(5) .
C1 C6 C7 123.8(5) .
C5 C6 C7 118.9(5) .
N1 C7 C6 122.3(5) .
N1 C7 C8 121.2(5) .
C6 C7 C8 116.4(5) .
N1 C9 C10 115.3(4) .
C9 C10 C11 112.9(5) .
N2 C11 C10 107.5(4) .
N2 C12 C13 129.2(5) .
C14 C13 C18 119.2(5) .
C14 C13 C12 118.9(5) .
C18 C13 C12 121.9(5) .
C15 C14 C13 122.6(5) .
C14 C15 C16 117.9(5) .
C17 C16 C15 121.2(6) .
C16 C17 C18 121.6(5) .
O2 C18 C17 120.4(4) .
O2 C18 C13 122.1(5) .
C17 C18 C13 117.5(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.921(3) .
Cu1 O2 1.933(3) .
Cu1 N2 1.925(4) .
Cu1 N1 1.993(4) .
Mn1 O1 2.125(3) .
Mn1 O2 2.198(3) .
Mn1 Cl1 2.3510(16) .
Mn1 Cl2 2.451(2) .
Mn1 Cl2 2.5203(16) 2_656
O2 C18 1.324(5) .
O1 C1 1.338(6) .
N1 C7 1.287(7) .
N1 C9 1.490(6) .
N2 C12 1.275(6) .
N2 C11 1.475(6) .
C1 C2 1.377(7) .
C1 C6 1.399(6) .
C2 C3 1.360(7) .
C3 C4 1.382(7) .
C4 C5 1.369(8) .
C5 C6 1.406(7) .
C6 C7 1.466(7) .
C7 C8 1.522(7) .
C9 C10 1.502(7) .
C10 C11 1.509(7) .
C12 C13 1.432(7) .
C13 C14 1.394(7) .
C13 C18 1.417(6) .
C14 C15 1.354(7) .
C15 C16 1.401(7) .
C16 C17 1.360(7) .
C17 C18 1.392(7) .
