#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:43:56 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/15/7231506.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_7231506
loop_
_publ_author_name
'Dutta, Sabarni'
'Jana, Subrata'
'Mahapatra, Prithwish'
'Bauzá, Antonio'
'Frontera, Antonio'
'Ghosh, Ashutosh'
_publ_section_title
;
 Joining of trinuclear (CuL)2M (M = MnII and CdII) nodes by 1,3- and
 1,4-benzenedicarboxylate linkers: positional isomeric effect on
 co-crystallization
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              6490
_journal_paper_doi               10.1039/C8CE01168K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C46 H44 Cu2 Mn N4 O10'
_chemical_formula_weight         994.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.522(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.705(8)
_cell_length_b                   14.059(8)
_cell_length_c                   11.579(6)
_cell_measurement_reflns_used    1884
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.994
_cell_measurement_theta_min      1.997
_cell_volume                     2412(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5206
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        23.994
_diffrn_reflns_theta_max         23.994
_diffrn_reflns_theta_min         1.997
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1022.0
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1016P)²+32.6247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.2425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1466
_reflns_number_total             1884
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01168k2.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 7231504--7231507.cif.
;
_cod_database_code               7231506
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.29362(9) 0.5000 0.43926(13) 0.0339(5) Uani 1 2 d S T P
Mn1 Mn 0.5000 0.5000 0.5000 0.0296(7) Uani 1 4 d S T P
O3 O 0.5050(6) 0.5000 0.6867(7) 0.042(2) Uani 1 2 d S T P
O1 O 0.3779(4) 0.5934(4) 0.4297(5) 0.0373(14) Uani 1 1 d . . .
O2 O 0.3616(7) 0.5000 0.6503(8) 0.047(2) Uani 1 2 d S T P
N1 N 0.2055(5) 0.6030(6) 0.4110(7) 0.0455(19) Uani 1 1 d . . .
C12 C 0.4742(8) 0.5000 0.8684(11) 0.036(3) Uani 1 2 d S T P
C14 C 0.5906(9) 0.5000 1.0882(11) 0.043(3) Uani 1 2 d S T P
H14 H 0.6517 0.5000 1.1475 0.051 Uiso 1 2 calc R U P
C11 C 0.4441(9) 0.5000 0.7208(11) 0.035(3) Uani 1 2 d S T P
C13 C 0.5637(9) 0.5000 0.9573(12) 0.046(3) Uani 1 2 d S T P
H13 H 0.6070 0.5000 0.9281 0.055 Uiso 1 2 calc R U P
C1 C 0.3482(6) 0.6628(6) 0.3431(9) 0.043(2) Uani 1 1 d . . .
C6 C 0.2612(6) 0.7032(6) 0.2943(9) 0.046(2) Uani 1 1 d . . .
C7 C 0.1981(6) 0.6806(7) 0.3465(9) 0.048(2) Uani 1 1 d . . .
C9 C 0.1395(8) 0.5871(9) 0.4632(12) 0.067(3) Uani 1 1 d . . .
H9B H 0.1441 0.6396 0.5203 0.081 Uiso 1 1 calc R U .
H9A H 0.0789 0.5877 0.3911 0.081 Uiso 1 1 calc R U .
C2 C 0.4084(8) 0.7010(8) 0.3015(13) 0.076(4) Uani 1 1 d . . .
H2 H 0.4675 0.6787 0.3378 0.092 Uiso 1 1 calc R U .
C5 C 0.2362(8) 0.7747(9) 0.1970(13) 0.081(4) Uani 1 1 d . . .
H5 H 0.1782 0.8000 0.1615 0.097 Uiso 1 1 calc R U .
C10 C 0.1525(12) 0.5000 0.5334(18) 0.071(5) Uani 1 2 d S T P
H10A H 0.1118 0.5000 0.5719 0.086 Uiso 1 2 calc R U P
H10B H 0.2135 0.5000 0.6044 0.086 Uiso 1 2 calc R U P
C8 C 0.1277(8) 0.7544(8) 0.3273(13) 0.074(3) Uani 1 1 d . . .
H8A H 0.0788 0.7493 0.2406 0.111 Uiso 1 1 calc R U .
H8C H 0.1540 0.8166 0.3397 0.111 Uiso 1 1 calc R U .
H8B H 0.1053 0.7441 0.3892 0.111 Uiso 1 1 calc R U .
C3 C 0.3810(10) 0.7704(12) 0.2084(18) 0.122(7) Uani 1 1 d . . .
H3 H 0.4210 0.7938 0.1801 0.146 Uiso 1 1 calc R U .
C4 C 0.2931(10) 0.8064(12) 0.1556(17) 0.125(7) Uani 1 1 d . . .
H4 H 0.2745 0.8528 0.0911 0.150 Uiso 1 1 calc R U .
O4W O 0.342(3) 0.0000 0.934(3) 0.253(14) 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'
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 O1 83.9(3) 6_565 .
O1 Cu1 N1 90.0(3) 6_565 6_565
O1 Cu1 N1 167.4(3) . 6_565
O1 Cu1 N1 167.4(3) 6_565 .
O1 Cu1 N1 90.0(3) . .
N1 Cu1 N1 93.9(5) 6_565 .
O1 Cu1 O2 92.7(3) 6_565 .
O1 Cu1 O2 92.7(3) . .
N1 Cu1 O2 98.6(3) 6_565 .
N1 Cu1 O2 98.6(3) . .
O3 Mn1 O3 180.0 . 5_666
O3 Mn1 O1 88.3(2) . .
O3 Mn1 O1 91.7(2) 5_666 .
O3 Mn1 O1 88.3(2) . 6_565
O3 Mn1 O1 91.7(2) 5_666 6_565
O1 Mn1 O1 71.8(3) . 6_565
O3 Mn1 O1 91.7(2) . 2_656
O3 Mn1 O1 88.3(2) 5_666 2_656
O1 Mn1 O1 108.2(3) . 2_656
O1 Mn1 O1 180.0(2) 6_565 2_656
O3 Mn1 O1 91.7(2) . 5_666
O3 Mn1 O1 88.3(2) 5_666 5_666
O1 Mn1 O1 180.0(2) . 5_666
O1 Mn1 O1 108.2(3) 6_565 5_666
O1 Mn1 O1 71.8(3) 2_656 5_666
C11 O3 Mn1 131.8(8) . .
C1 O1 Cu1 120.6(5) . .
C1 O1 Mn1 132.0(5) . .
Cu1 O1 Mn1 98.3(2) . .
C11 O2 Cu1 126.1(8) . .
C7 N1 C9 117.7(8) . .
C7 N1 Cu1 125.2(6) . .
C9 N1 Cu1 117.0(7) . .
C13 C12 C14 119.5(11) . 5_667
C13 C12 C11 121.0(11) . .
C14 C12 C11 119.5(11) 5_667 .
C13 C14 C12 119.3(12) . 5_667
C13 C14 H14 120.4 . .
C12 C14 H14 120.4 5_667 .
O2 C11 O3 127.9(11) . .
O2 C11 C12 115.1(11) . .
O3 C11 C12 117.0(11) . .
C14 C13 C12 121.3(12) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
O1 C1 C2 117.6(8) . .
O1 C1 C6 123.8(8) . .
C2 C1 C6 118.5(8) . .
C1 C6 C5 118.2(9) . .
C1 C6 C7 123.3(8) . .
C5 C6 C7 118.2(9) . .
N1 C7 C6 121.5(8) . .
N1 C7 C8 121.7(10) . .
C6 C7 C8 116.8(9) . .
C10 C9 N1 114.1(10) . .
C10 C9 H9B 108.7 . .
N1 C9 H9B 108.7 . .
C10 C9 H9A 108.7 . .
N1 C9 H9A 108.7 . .
H9B C9 H9A 107.6 . .
C3 C2 C1 120.7(11) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C5 C6 121.8(11) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C9 C10 C9 117.9(15) . 6_565
C9 C10 H10A 107.8 . .
C9 C10 H10A 107.8 6_565 .
C9 C10 H10B 107.8 . .
C9 C10 H10B 107.8 6_565 .
H10A C10 H10B 107.2 . .
C7 C8 H8A 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
H8C C8 H8B 109.5 . .
C2 C3 C4 120.3(12) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 120.2(12) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.965(6) 6_565
Cu1 O1 1.965(6) .
Cu1 N1 1.981(8) 6_565
Cu1 N1 1.981(8) .
Cu1 O2 2.167(9) .
Mn1 O3 2.125(7) .
Mn1 O3 2.125(7) 5_666
Mn1 O1 2.239(5) .
Mn1 O1 2.239(5) 6_565
Mn1 O1 2.239(5) 2_656
Mn1 O1 2.239(5) 5_666
O3 C11 1.249(14) .
O1 C1 1.321(10) .
O2 C11 1.235(15) .
N1 C7 1.296(12) .
N1 C9 1.499(12) .
C12 C13 1.369(18) .
C12 C14 1.387(16) 5_667
C12 C11 1.544(16) .
C14 C13 1.367(17) .
C14 C12 1.387(16) 5_667
C14 H14 0.9300 .
C13 H13 0.9300 .
C1 C2 1.407(13) .
C1 C6 1.411(13) .
C6 C5 1.422(14) .
C6 C7 1.472(14) .
C7 C8 1.505(14) .
C9 C10 1.430(14) .
C9 H9B 0.9700 .
C9 H9A 0.9700 .
C2 C3 1.366(16) .
C2 H2 0.9300 .
C5 C4 1.325(18) .
C5 H5 0.9300 .
C10 C9 1.430(14) 6_565
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C8 H8A 0.9600 .
C8 H8C 0.9600 .
C8 H8B 0.9600 .
C3 C4 1.400(19) .
C3 H3 0.9300 .
C4 H4 0.9300 .
