#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:00:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045411.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_7045411
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_moiety         'C40 H42 Cl2 Cu2 Mn N6 O4,2(C2 H3 N)'
_chemical_formula_sum            'C44 H48 Cl2 Cu2 Mn N8 O4'
_chemical_formula_weight         1005.84
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.944(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.370(5)
_cell_length_b                   10.066(5)
_cell_length_c                   19.407(5)
_cell_measurement_reflns_used    14988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.789
_cell_measurement_theta_min      1.700
_cell_volume                     4679(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0821
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.789
_diffrn_reflns_theta_max         24.789
_diffrn_reflns_theta_min         1.700
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prisamatic
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0495
_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)+(0.0542P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2754
_reflns_number_total             4023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04766e2.cif
_cod_data_source_block           2
_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_database_code               7045411
_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, 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
Cu1 Cu 0.43194(2) 0.17605(5) 0.65204(3) 0.0443(2) Uani 1 1 d . . .
Mn1 Mn 0.5000 0.43630(9) 0.7500 0.0437(3) Uani 1 2 d S T P
Cl1 Cl 0.47653(5) 0.59774(12) 0.82422(8) 0.0626(4) Uani 1 1 d . . .
O1 O 0.41863(10) 0.3584(3) 0.66730(17) 0.0479(7) Uani 1 1 d . . .
O2 O 0.50469(11) 0.2457(3) 0.67741(18) 0.0531(8) Uani 1 1 d . . .
N2 N 0.44925(13) 0.0033(3) 0.6230(2) 0.0509(9) Uani 1 1 d . . .
N1 N 0.36216(13) 0.1218(3) 0.6531(2) 0.0456(9) Uani 1 1 d . . .
C13 C 0.53316(17) 0.0743(5) 0.6181(3) 0.0532(12) Uani 1 1 d . . .
C6 C 0.31903(16) 0.3385(4) 0.6091(3) 0.0460(11) Uani 1 1 d . . .
C1 C 0.36772(15) 0.4121(4) 0.6256(2) 0.0443(11) Uani 1 1 d . . .
C2 C 0.36296(18) 0.5430(4) 0.6008(3) 0.0593(13) Uani 1 1 d . . .
H2 H 0.3950 0.5919 0.6131 0.071 Uiso 1 1 calc R U .
C5 C 0.26675(17) 0.4039(5) 0.5649(3) 0.0657(15) Uani 1 1 d . . .
H5 H 0.2342 0.3579 0.5532 0.079 Uiso 1 1 calc R U .
C7 C 0.32054(16) 0.2014(4) 0.6365(3) 0.0490(12) Uani 1 1 d . . .
C18 C 0.53890(16) 0.2004(4) 0.6520(3) 0.0489(11) Uani 1 1 d . . .
C9 C 0.35870(18) -0.0148(5) 0.6808(3) 0.0591(13) Uani 1 1 d . . .
H9A H 0.3230 -0.0534 0.6441 0.071 Uiso 1 1 calc R U .
H9B H 0.3600 -0.0078 0.7315 0.071 Uiso 1 1 calc R U .
C17 C 0.58386(17) 0.2812(5) 0.6613(3) 0.0592(13) Uani 1 1 d . . .
H17 H 0.5885 0.3653 0.6836 0.071 Uiso 1 1 calc R U .
C8 C 0.2719(2) 0.1581(5) 0.6480(4) 0.0758(16) Uani 1 1 d . . .
H8A H 0.2474 0.1023 0.6050 0.114 Uiso 1 1 calc R U .
H8B H 0.2518 0.2350 0.6500 0.114 Uiso 1 1 calc R U .
H8C H 0.2857 0.1096 0.6965 0.114 Uiso 1 1 calc R U .
C11 C 0.41337(19) -0.1100(5) 0.6176(3) 0.0664(15) Uani 1 1 d . . .
H11A H 0.4310 -0.1928 0.6162 0.080 Uiso 1 1 calc R U .
H11B H 0.3777 -0.1035 0.5698 0.080 Uiso 1 1 calc R U .
C12 C 0.49029(17) -0.0191(5) 0.6098(3) 0.0559(12) Uani 1 1 d . . .
H12 H 0.4927 -0.1043 0.5932 0.067 Uiso 1 1 calc R U .
C14 C 0.5722(2) 0.0325(6) 0.5949(3) 0.0740(16) Uani 1 1 d . . .
H14 H 0.5683 -0.0511 0.5724 0.089 Uiso 1 1 calc R U .
C3 C 0.3109(2) 0.6016(5) 0.5576(3) 0.0789(17) Uani 1 1 d . . .
H3 H 0.3084 0.6891 0.5408 0.095 Uiso 1 1 calc R U .
C10 C 0.40462(19) -0.1074(4) 0.6887(3) 0.0644(14) Uani 1 1 d . . .
H10A H 0.4393 -0.0810 0.7343 0.077 Uiso 1 1 calc R U .
H10B H 0.3959 -0.1966 0.6982 0.077 Uiso 1 1 calc R U .
C16 C 0.6210(2) 0.2362(6) 0.6376(3) 0.0730(15) Uani 1 1 d . . .
H16 H 0.6502 0.2909 0.6439 0.088 Uiso 1 1 calc R U .
N5 N 0.3737(2) 0.2229(5) 0.4807(3) 0.0918(16) Uani 1 1 d . . .
C4 C 0.26281(19) 0.5319(5) 0.5393(3) 0.0805(18) Uani 1 1 d . . .
H4 H 0.2280 0.5715 0.5097 0.097 Uiso 1 1 calc R U .
C21 C 0.4006(2) 0.3088(6) 0.4830(3) 0.0713(16) Uani 1 1 d . . .
C15 C 0.6157(2) 0.1116(6) 0.6045(4) 0.0834(18) Uani 1 1 d . . .
H15 H 0.6413 0.0823 0.5892 0.100 Uiso 1 1 calc R U .
C23 C 0.2860(3) 0.2817(8) 0.2243(5) 0.105(2) Uani 1 1 d . . .
C24 C 0.3180(3) 0.4018(7) 0.2582(4) 0.110(2) Uani 1 1 d . . .
H24A H 0.3535 0.3947 0.2599 0.165 Uiso 1 1 calc R U .
H24B H 0.3237 0.4134 0.3107 0.165 Uiso 1 1 calc R U .
H24C H 0.2981 0.4769 0.2266 0.165 Uiso 1 1 calc R U .
N6 N 0.2613(3) 0.1907(7) 0.1975(6) 0.171(4) Uani 1 1 d . . .
C22 C 0.4361(3) 0.4180(7) 0.4882(4) 0.116(2) Uani 1 1 d . . .
H22A H 0.4142 0.4978 0.4703 0.174 Uiso 1 1 calc R U .
H22B H 0.4529 0.4002 0.4558 0.174 Uiso 1 1 calc R U .
H22C H 0.4647 0.4291 0.5418 0.174 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'
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_1
_geom_angle_site_symmetry_3
O1 Cu1 O2 82.15(11) . .
O1 Cu1 N2 169.72(15) . .
O2 Cu1 N2 91.84(13) . .
O1 Cu1 N1 90.36(13) . .
O2 Cu1 N1 165.42(14) . .
N2 Cu1 N1 97.25(15) . .
O1 Mn1 O1 137.56(15) 2_656 .
O1 Mn1 O2 79.58(11) 2_656 .
O1 Mn1 O2 66.85(10) . .
O1 Mn1 O2 66.85(10) 2_656 2_656
O1 Mn1 O2 79.58(11) . 2_656
O2 Mn1 O2 75.10(15) . 2_656
O1 Mn1 Cl1 105.79(8) 2_656 .
O1 Mn1 Cl1 101.96(8) . .
O2 Mn1 Cl1 165.74(7) . .
O2 Mn1 Cl1 94.63(8) 2_656 .
O1 Mn1 Cl1 101.96(8) 2_656 2_656
O1 Mn1 Cl1 105.79(8) . 2_656
O2 Mn1 Cl1 94.63(8) . 2_656
O2 Mn1 Cl1 165.74(7) 2_656 2_656
Cl1 Mn1 Cl1 97.07(7) . 2_656
C1 O1 Cu1 120.7(2) . .
C1 O1 Mn1 134.2(3) . .
Cu1 O1 Mn1 104.85(11) . .
C18 O2 Cu1 127.0(3) . .
C18 O2 Mn1 137.0(3) . .
Cu1 O2 Mn1 95.58(11) . .
C12 N2 C11 117.7(4) . .
C12 N2 Cu1 124.7(3) . .
C11 N2 Cu1 117.5(3) . .
C7 N1 C9 117.1(4) . .
C7 N1 Cu1 123.9(3) . .
C9 N1 Cu1 118.9(3) . .
C18 C13 C14 119.3(4) . .
C18 C13 C12 122.6(4) . .
C14 C13 C12 118.0(4) . .
C1 C6 C5 117.0(4) . .
C1 C6 C7 123.3(4) . .
C5 C6 C7 119.7(4) . .
O1 C1 C2 119.2(4) . .
O1 C1 C6 121.0(4) . .
C2 C1 C6 119.8(4) . .
C3 C2 C1 120.6(4) . .
C4 C5 C6 122.3(4) . .
N1 C7 C6 122.4(4) . .
N1 C7 C8 120.9(4) . .
C6 C7 C8 116.7(4) . .
O2 C18 C13 123.0(4) . .
O2 C18 C17 118.7(4) . .
C13 C18 C17 118.3(4) . .
N1 C9 C10 114.1(4) . .
C16 C17 C18 120.3(5) . .
N2 C11 C10 108.4(4) . .
N2 C12 C13 127.0(4) . .
C15 C14 C13 121.8(5) . .
C4 C3 C2 120.9(5) . .
C11 C10 C9 114.2(4) . .
C17 C16 C15 121.6(5) . .
C5 C4 C3 119.3(4) . .
N5 C21 C22 178.5(7) . .
C14 C15 C16 118.6(5) . .
N6 C23 C24 179.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.922(3) .
Cu1 O2 1.936(3) .
Cu1 N2 1.955(4) .
Cu1 N1 1.996(3) .
Mn1 O1 2.166(3) 2_656
Mn1 O1 2.166(3) .
Mn1 O2 2.420(3) .
Mn1 O2 2.420(3) 2_656
Mn1 Cl1 2.4543(15) .
Mn1 Cl1 2.4543(15) 2_656
O1 C1 1.340(4) .
O2 C18 1.332(5) .
N2 C12 1.287(5) .
N2 C11 1.476(5) .
N1 C7 1.300(5) .
N1 C9 1.496(5) .
C13 C18 1.403(6) .
C13 C14 1.410(6) .
C13 C12 1.450(6) .
C6 C1 1.419(5) .
C6 C5 1.424(6) .
C6 C7 1.472(6) .
C1 C2 1.388(6) .
C2 C3 1.388(6) .
C5 C4 1.367(7) .
C7 C8 1.517(6) .
C18 C17 1.412(6) .
C9 C10 1.512(6) .
C17 C16 1.379(6) .
C11 C10 1.510(7) .
C14 C15 1.368(7) .
C3 C4 1.377(7) .
C16 C15 1.384(7) .
N5 C21 1.123(7) .
C21 C22 1.437(8) .
C23 N6 1.108(8) .
C23 C24 1.451(10) .
