#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:43:56 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/15/7231504.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_7231504
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 Cd Cu2 N4 O10'
_chemical_formula_weight         1052.36
_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                 117.976(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.517(7)
_cell_length_b                   14.199(7)
_cell_length_c                   11.763(5)
_cell_measurement_reflns_used    8822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      1.96
_cell_volume                     2436.3(19)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_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  0.0710
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8822
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.530
_diffrn_reflns_theta_min         1.960
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1068.0
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0637
_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)+(0.0737P)²+15.4712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1882
_reflns_number_total             2354
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01168k2.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 7231504--7231507.cif.
;
_cod_original_cell_volume        2436.3(18)
_cod_database_code               7231504
_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
Cd1 Cd 1.0000 0.0000 1.0000 0.0302(3) Uani 1 4 d S T P
Cu1 Cu 0.78504(6) 0.0000 0.94181(9) 0.0338(3) Uani 1 2 d S T P
O3 O 1.0068(4) 0.0000 1.1940(5) 0.0448(15) Uani 1 2 d S T P
O1 O 0.8675(3) 0.0927(3) 0.9287(4) 0.0380(9) Uani 1 1 d . . .
O2 O 0.8608(4) 0.0000 1.1512(5) 0.0469(16) Uani 1 2 d S T P
C11 C 0.9443(6) 0.0000 1.2261(8) 0.0342(18) Uani 1 2 d S T P
N1 N 0.6959(3) 0.1030(4) 0.9190(5) 0.0419(12) Uani 1 1 d . . .
C12 C 0.9739(6) 0.0000 1.3689(7) 0.0359(19) Uani 1 2 d S T P
C1 C 0.8362(4) 0.1607(5) 0.8419(6) 0.0411(14) Uani 1 1 d . . .
C14 C 0.9343(6) 0.0000 1.5399(8) 0.045(2) Uani 1 2 d S T P
H14 H 0.8894 0.0000 1.5666 0.054 Uiso 1 2 calc R U P
C2 C 0.8915(6) 0.1952(6) 0.7926(8) 0.066(2) Uani 1 1 d . . .
H2 H 0.9499 0.1701 0.8218 0.080 Uiso 1 1 calc R U .
C7 C 0.6883(4) 0.1790(5) 0.8558(6) 0.0448(15) Uani 1 1 d . . .
C6 C 0.7486(4) 0.2021(5) 0.7997(6) 0.0459(15) Uani 1 1 d . . .
C10 C 0.6533(8) 0.0000 1.0520(11) 0.066(3) Uani 1 2 d S T P
H10B H 0.6172 0.0000 1.0975 0.079 Uiso 1 2 calc R U P
H10A H 0.7173 0.0000 1.1163 0.079 Uiso 1 2 calc R U P
C13 C 0.9090(6) 0.0000 1.4114(8) 0.042(2) Uani 1 2 d S T P
H13 H 0.8471 0.0000 1.3516 0.050 Uiso 1 2 calc R U P
C9 C 0.6342(5) 0.0901(6) 0.9773(8) 0.060(2) Uani 1 1 d . . .
H9A H 0.5711 0.0901 0.9098 0.072 Uiso 1 1 calc R U .
H9B H 0.6419 0.1427 1.0342 0.072 Uiso 1 1 calc R U .
C5 C 0.7217(6) 0.2731(6) 0.7050(9) 0.075(3) Uani 1 1 d . . .
H5 H 0.6644 0.3009 0.6765 0.090 Uiso 1 1 calc R U .
C4 C 0.7751(7) 0.3022(8) 0.6541(11) 0.105(4) Uani 1 1 d . . .
H4 H 0.7533 0.3464 0.5880 0.127 Uiso 1 1 calc R U .
C8 C 0.6167(5) 0.2512(6) 0.8382(8) 0.066(2) Uani 1 1 d . . .
H8A H 0.5635 0.2416 0.7566 0.099 Uiso 1 1 calc R U .
H8B H 0.6408 0.3131 0.8408 0.099 Uiso 1 1 calc R U .
H8C H 0.6002 0.2449 0.9060 0.099 Uiso 1 1 calc R U .
C3 C 0.8625(7) 0.2661(8) 0.7006(11) 0.106(4) Uani 1 1 d . . .
H3 H 0.9016 0.2891 0.6705 0.127 Uiso 1 1 calc R U .
O4W O 0.609(4) 1.0000 0.520(3) 0.51(4) 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O3 Cd1 O3 180.0 . 5_757
O3 Cd1 O1 87.48(16) . .
O3 Cd1 O1 92.52(16) 5_757 .
O3 Cd1 O1 87.48(16) . 6
O3 Cd1 O1 92.52(16) 5_757 6
O1 Cd1 O1 68.2(2) . 6
O3 Cd1 O1 92.52(16) . 2_757
O3 Cd1 O1 87.48(16) 5_757 2_757
O1 Cd1 O1 111.8(2) . 2_757
O1 Cd1 O1 180.0 6 2_757
O3 Cd1 O1 92.52(16) . 5_757
O3 Cd1 O1 87.48(16) 5_757 5_757
O1 Cd1 O1 180.0 . 5_757
O1 Cd1 O1 111.8(2) 6 5_757
O1 Cd1 O1 68.2(2) 2_757 5_757
O1 Cu1 O1 84.8(2) 6 .
O1 Cu1 N1 89.6(2) 6 6
O1 Cu1 N1 168.2(2) . 6
O1 Cu1 N1 168.2(2) 6 .
O1 Cu1 N1 89.6(2) . .
N1 Cu1 N1 93.9(3) 6 .
O1 Cu1 O2 92.11(17) 6 .
O1 Cu1 O2 92.11(17) . .
N1 Cu1 O2 98.52(19) 6 .
N1 Cu1 O2 98.52(18) . .
C11 O3 Cd1 130.8(5) . .
C1 O1 Cu1 121.3(4) . .
C1 O1 Cd1 130.3(4) . .
Cu1 O1 Cd1 99.35(18) . .
C11 O2 Cu1 131.4(5) . .
O2 C11 O3 125.7(8) . .
O2 C11 C12 117.5(7) . .
O3 C11 C12 116.8(7) . .
C7 N1 C9 118.0(6) . .
C7 N1 Cu1 124.0(4) . .
C9 N1 Cu1 118.0(5) . .
C13 C12 C14 118.3(8) . 5_758
C13 C12 C11 120.0(7) . .
C14 C12 C11 121.6(7) 5_758 .
O1 C1 C2 119.2(6) . .
O1 C1 C6 122.5(6) . .
C2 C1 C6 118.2(6) . .
C13 C14 C12 120.7(8) . 5_758
C1 C2 C3 122.0(8) . .
N1 C7 C6 123.1(6) . .
N1 C7 C8 120.7(6) . .
C6 C7 C8 116.2(7) . .
C5 C6 C1 117.7(6) . .
C5 C6 C7 119.1(6) . .
C1 C6 C7 123.1(6) . .
C9 C10 C9 117.2(9) . 6
C14 C13 C12 121.0(8) . .
N1 C9 C10 112.0(7) . .
C4 C5 C6 122.9(8) . .
C5 C4 C3 119.5(8) . .
C4 C3 C2 119.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.232(6) .
Cd1 O3 2.232(6) 5_757
Cd1 O1 2.346(4) .
Cd1 O1 2.346(4) 6
Cd1 O1 2.346(4) 2_757
Cd1 O1 2.346(4) 5_757
Cu1 O1 1.950(4) 6
Cu1 O1 1.950(4) .
Cu1 N1 2.001(5) 6
Cu1 N1 2.001(5) .
Cu1 O2 2.178(6) .
O3 C11 1.255(10) .
O1 C1 1.322(7) .
O2 C11 1.239(10) .
C11 C12 1.514(11) .
N1 C7 1.282(9) .
N1 C9 1.483(8) .
C12 C13 1.378(12) .
C12 C14 1.387(12) 5_758
C1 C2 1.381(9) .
C1 C6 1.419(8) .
C14 C13 1.367(12) .
C14 C12 1.387(12) 5_758
C2 C3 1.389(11) .
C7 C6 1.468(9) .
C7 C8 1.504(9) .
C6 C5 1.411(10) .
C10 C9 1.500(10) .
C10 C9 1.500(10) 6
C5 C4 1.342(13) .
C4 C3 1.380(13) .
