#------------------------------------------------------------------------------
#$Date: 2021-03-16 11:45:44 +0200 (Tue, 16 Mar 2021) $
#$Revision: 263062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561039.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_1561039
loop_
_publ_author_name
'Zhai, Bin'
'Song, Li-Li'
'Wang, Wen-Jing'
'Li, Zhong-Yi'
'Li, Su-Zhi'
'Zhang, Fu-Li'
'Zhang, Chi'
'Zang, Yun-Bo'
_publ_section_title
;
 Structures and magnetic properties of 3D manganese(II)- and 2D
 pillar-layered copper(II)-organic framework derived from mixed
 carboxylate ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               34
_journal_paper_doi               10.1016/j.jssc.2018.04.034
_journal_volume                  264
_journal_year                    2018
_chemical_formula_sum            'C20 H16 Mn3 N2 O12'
_chemical_formula_weight         641.17
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 110.327(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6606(14)
_cell_length_b                   6.9124(5)
_cell_length_c                   9.3741(7)
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      3.19
_cell_volume                     1073.10(14)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0531
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12112
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.194
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0436
_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)+(0.0546P)²+17.0810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                946
_reflns_number_total             1017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2018-264-29.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1561039
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.27162(6) 0.000000 0.99389(10) 0.0146(3) Uani 1 2 d S T P . .
Mn2 Mn 0.500000 0.000000 1.000000 0.0147(4) Uani 1 4 d S T P . .
O1 O 0.2578(3) 0.000000 0.7596(5) 0.0286(13) Uani 1 2 d S T P . .
O2 O 0.3897(3) 0.000000 0.8141(6) 0.0469(18) Uani 1 2 d S T P . .
O3A O 0.0383(5) 0.242(2) 0.9233(19) 0.038(5) Uani 0.48(3) 1 d . . P A 1
O3B O 0.0487(5) 0.3269(18) 0.8531(11) 0.030(4) Uani 0.52(3) 1 d . . P A 2
O4 O 0.17001(18) 0.2107(5) 0.9570(3) 0.0200(8) Uani 1 1 d . . . . .
N1 N 0.2901(4) 0.000000 0.2484(6) 0.0215(13) Uani 1 2 d S T P . .
C1 C 0.3195(4) 0.000000 0.7233(7) 0.0180(14) Uani 1 2 d S T P . .
C2 C 0.3082(4) 0.000000 0.5566(8) 0.0203(15) Uani 1 2 d S T P . .
C3 C 0.2332(4) 0.000000 0.4467(7) 0.0236(16) Uani 1 2 d S T P . .
H3 H 0.187219 0.000000 0.473553 0.028 Uiso 1 2 calc R U P . .
C4 C 0.3751(4) 0.000000 0.5111(8) 0.032(2) Uani 1 2 d S T P . .
H4 H 0.427058 0.000000 0.582927 0.038 Uiso 1 2 calc R U P . .
C5 C 0.2262(4) 0.000000 0.2942(8) 0.0273(17) Uani 1 2 d S T P . .
H5 H 0.174834 0.000000 0.220667 0.033 Uiso 1 2 calc R U P . .
C6 C 0.3632(5) 0.000000 0.3572(9) 0.035(2) Uani 1 2 d S T P . .
H6 H 0.408402 0.000000 0.327778 0.042 Uiso 1 2 calc R U P . .
C7 C 0.0959(3) 0.1815(9) 0.8847(6) 0.0283(12) Uani 1 1 d . . . . .
C8 C 0.0718(4) 0.000000 0.7870(8) 0.0218(15) Uani 1 2 d S T P A .
H8 H 0.103193 -0.000001 0.718985 0.026 Uiso 1 2 calc R U P . .
C10 C -0.0160(5) 0.000000 0.6871(11) 0.045(2) Uani 1 2 d S T P . .
H10A H -0.030362 0.125197 0.641400 0.067 Uiso 0.5 1 calc R U P A .
H10B H -0.048672 -0.029387 0.747432 0.067 Uiso 0.5 1 calc R U P . .
H10C H -0.024746 -0.095809 0.608877 0.067 Uiso 0.5 1 calc R U 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'
Mn Mn 0.3368 0.7283 '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'
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 O4 95.32(10) . 7_557
O1 Mn1 O4 95.32(10) . 4_547
O4 Mn1 O4 128.15(16) 7_557 4_547
O1 Mn1 O4 92.41(13) . .
O4 Mn1 O4 74.72(12) 7_557 .
O4 Mn1 O4 154.76(11) 4_547 .
O1 Mn1 O4 92.41(13) . 6
O4 Mn1 O4 154.76(11) 7_557 6
O4 Mn1 O4 74.72(12) 4_547 6
O4 Mn1 O4 80.99(17) . 6
O1 Mn1 N1 178.5(2) . 1_556
O4 Mn1 N1 84.05(11) 7_557 1_556
O4 Mn1 N1 84.05(11) 4_547 1_556
O4 Mn1 N1 88.71(14) . 1_556
O4 Mn1 N1 88.71(14) 6 1_556
O2 Mn2 O2 180.0 . 5_657
O2 Mn2 O3A 91.8(3) . 8
O2 Mn2 O3A 88.2(3) 5_657 8
O2 Mn2 O3A 91.8(3) . 3_545
O2 Mn2 O3A 88.2(3) 5_657 3_545
O3A Mn2 O3A 114.6(10) 8 3_545
O2 Mn2 O3A 88.2(3) . 7_557
O2 Mn2 O3A 91.8(3) 5_657 7_557
O3A Mn2 O3A 65.4(10) 8 7_557
O3A Mn2 O3A 180.0 3_545 7_557
O2 Mn2 O3A 88.2(3) . 4_547
O2 Mn2 O3A 91.8(3) 5_657 4_547
O3A Mn2 O3A 180.0 8 4_547
O3A Mn2 O3A 65.4(10) 3_545 4_547
O3A Mn2 O3A 114.6(10) 7_557 4_547
O2 Mn2 O3B 93.9(2) . 7_557
O2 Mn2 O3B 86.1(2) 5_657 7_557
O3A Mn2 O3B 89.7(9) 8 7_557
O3A Mn2 O3B 154.9(3) 3_545 7_557
O3A Mn2 O3B 25.1(3) 7_557 7_557
O3A Mn2 O3B 90.3(9) 4_547 7_557
O2 Mn2 O3B 86.1(2) . 3_545
O2 Mn2 O3B 93.9(2) 5_657 3_545
O3A Mn2 O3B 90.3(9) 8 3_545
O3A Mn2 O3B 25.1(3) 3_545 3_545
O3A Mn2 O3B 154.9(3) 7_557 3_545
O3A Mn2 O3B 89.7(9) 4_547 3_545
O2 Mn2 O3B 86.1(2) . 8
O2 Mn2 O3B 93.9(2) 5_657 8
O3A Mn2 O3B 25.1(3) 8 8
O3A Mn2 O3B 90.3(9) 3_545 8
O3A Mn2 O3B 89.7(9) 7_557 8
O3A Mn2 O3B 154.9(3) 4_547 8
O2 Mn2 O3B 93.9(2) . 4_547
O2 Mn2 O3B 86.1(2) 5_657 4_547
O3A Mn2 O3B 154.9(3) 8 4_547
O3A Mn2 O3B 89.7(9) 3_545 4_547
O3A Mn2 O3B 90.3(9) 7_557 4_547
O3A Mn2 O3B 25.1(3) 4_547 4_547
C1 O1 Mn1 118.9(4) . .
C1 O2 Mn2 169.6(5) . .
C7 O3A Mn2 139.4(10) . 3_455
C7 O3B Mn2 130.3(8) . 3_455
C7 O4 Mn1 125.0(4) . 7_557
C7 O4 Mn1 127.1(3) . .
Mn1 O4 Mn1 105.28(12) 7_557 .
C5 N1 C6 117.0(6) . .
C5 N1 Mn1 120.2(5) . 1_554
C6 N1 Mn1 122.9(5) . 1_554
O2 C1 O1 125.0(6) . .
O2 C1 C2 117.1(6) . .
O1 C1 C2 117.9(6) . .
C3 C2 C4 118.3(6) . .
C3 C2 C1 121.8(6) . .
C4 C2 C1 119.9(6) . .
C2 C3 C5 119.4(7) . .
C2 C3 H3 120.3 . .
C5 C3 H3 120.3 . .
C6 C4 C2 118.9(7) . .
C6 C4 H4 120.6 . .
C2 C4 H4 120.6 . .
N1 C5 C3 123.1(7) . .
N1 C5 H5 118.5 . .
C3 C5 H5 118.5 . .
N1 C6 C4 123.4(7) . .
N1 C6 H6 118.3 . .
C4 C6 H6 118.3 . .
O4 C7 O3A 125.5(6) . .
O4 C7 O3B 118.1(7) . .
O4 C7 C8 118.4(5) . .
O3A C7 C8 111.1(6) . .
O3B C7 C8 119.1(5) . .
C10 C8 C7 112.7(4) . 6
C10 C8 C7 112.7(4) . .
C7 C8 C7 110.8(6) 6 .
C10 C8 H8 106.7 . .
C7 C8 H8 106.7 6 .
C7 C8 H8 106.7 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C10 H10A 109.5(12) . 6
H10A C10 H10A 128.7 . 6
H10B C10 H10A 87.2 . 6
H10C C10 H10A 24.4 . 6
C8 C10 H10B 109.5(11) . 6
H10A C10 H10B 87.2 . 6
H10B C10 H10B 24.4 . 6
H10C C10 H10B 128.7 . 6
H10A C10 H10B 109.5 6 6
C8 C10 H10C 109(2) . 6
H10A C10 H10C 24.4 . 6
H10B C10 H10C 128.7 . 6
H10C C10 H10C 87.2 . 6
H10A C10 H10C 109.5 6 6
H10B C10 H10C 109.5 6 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.124(5) .
Mn1 O4 2.224(3) 7_557
Mn1 O4 2.224(3) 4_547
Mn1 O4 2.243(3) .
Mn1 O4 2.243(3) 6
Mn1 N1 2.293(5) 1_556
Mn2 O2 2.115(5) .
Mn2 O2 2.115(5) 5_657
Mn2 O3A 2.118(9) 8
Mn2 O3A 2.118(9) 3_545
Mn2 O3A 2.118(9) 7_557
Mn2 O3A 2.118(9) 4_547
Mn2 O3B 2.211(8) 7_557
Mn2 O3B 2.211(8) 3_545
Mn2 O3B 2.211(8) 8
Mn2 O3B 2.211(8) 4_547
O1 C1 1.250(8) .
O2 C1 1.236(9) .
O3A C7 1.265(11) .
O3B C7 1.274(10) .
O4 C7 1.263(6) .
N1 C5 1.339(9) .
N1 C6 1.339(10) .
C1 C2 1.505(9) .
C2 C3 1.366(10) .
C2 C4 1.389(10) .
C3 C5 1.391(10) .
C3 H3 0.9300 .
C4 C6 1.384(10) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.524(7) .
C8 C10 1.507(10) .
C8 H8 0.9800 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10 H10A 0.96(6) 6
C10 H10B 0.96(5) 6
C10 H10C 0.96(10) 6
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Mn2 O2 C1 O1 0.000(8) . . . .
Mn2 O2 C1 C2 180.000(7) . . . .
Mn1 O1 C1 O2 0.000(2) . . . .
Mn1 O1 C1 C2 180.000(1) . . . .
O2 C1 C2 C3 180.000(2) . . . .
O1 C1 C2 C3 0.000(2) . . . .
O2 C1 C2 C4 0.000(2) . . . .
O1 C1 C2 C4 180.000(2) . . . .
C4 C2 C3 C5 0.000(2) . . . .
C1 C2 C3 C5 180.000(2) . . . .
C3 C2 C4 C6 0.000(2) . . . .
C1 C2 C4 C6 180.000(2) . . . .
C6 N1 C5 C3 0.000(1) . . . .
Mn1 N1 C5 C3 180.000(1) 1_554 . . .
C2 C3 C5 N1 0.000(2) . . . .
C5 N1 C6 C4 0.000(1) . . . .
Mn1 N1 C6 C4 180.000(1) 1_554 . . .
C2 C4 C6 N1 0.000(2) . . . .
Mn1 O4 C7 O3A -60.4(13) 7_557 . . .
Mn1 O4 C7 O3A 140.6(12) . . . .
Mn1 O4 C7 O3B -9.1(9) 7_557 . . .
Mn1 O4 C7 O3B -168.1(7) . . . .
Mn1 O4 C7 C8 147.1(4) 7_557 . . .
Mn1 O4 C7 C8 -12.0(7) . . . .
Mn2 O3A C7 O4 47(2) 3_455 . . .
Mn2 O3A C7 C8 -159.2(14) 3_455 . . .
Mn2 O3B C7 O4 -75.3(13) 3_455 . . .
Mn2 O3B C7 C8 128.8(7) 3_455 . . .
O4 C7 C8 C10 -170.2(6) . . . .
O3A C7 C8 C10 33.5(12) . . . .
O3B C7 C8 C10 -14.3(11) . . . .
O4 C7 C8 C7 62.5(8) . . . 6
O3A C7 C8 C7 -93.8(11) . . . 6
O3B C7 C8 C7 -141.6(9) . . . 6
