#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:36:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179669 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/22/4512222.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_4512222
loop_
_publ_author_name
'Agarwal, Rashmi A.'
'Mukherjee, Soumya'
'Sañudo, E. Carolina'
'Ghosh, Sujit K.'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Gas Adsorption, Magnetism, and Single-Crystal to Single-Crystal
 Transformation Studies of a Three-Dimensional Mn(II) Porous Coordination
 Polymer
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5585
_journal_paper_doi               10.1021/cg500833s
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C63 H39 Mn2 N13 O9'
_chemical_formula_sum            'C63 H39 Mn2 N13 O9'
_chemical_formula_weight         1231.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            2
_cell_length_a                   17.485(5)
_cell_length_b                   17.485(5)
_cell_length_c                   14.019(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.69
_cell_volume                     3712(2)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-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  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20669
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.9181
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0683P)²+1.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                1654
_reflns_number_total             2313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500833s_si_002.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512219--4512223.cif.
;
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               4512222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'x, x-y, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'-x, -x+y, z-1/2'
'x-y, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn -0.3333 0.3333 0.60147(5) 0.0267(3) Uani 1 3 d S
O1 O -0.35769(14) 0.42297(14) 0.68097(14) 0.0345(6) Uani 1 1 d .
O2 O -0.70783(13) 0.5843(3) 0.7500 0.0683(12) Uani 1 2 d S
N1 N -0.59846(19) 0.50610(18) 0.91160(17) 0.0370(7) Uani 1 1 d .
N2 N -0.66332(18) 0.55960(18) 1.00725(17) 0.0345(6) Uani 1 1 d .
N3 N -0.6667 0.6667 0.7500 0.0261(13) Uani 1 6 d S
C1 C -0.40903(15) 0.40903(15) 0.7500 0.0304(10) Uani 1 2 d S
C2 C -0.45857(15) 0.45857(15) 0.7500 0.0327(11) Uani 1 2 d S
C3 C -0.5046(2) 0.4586(2) 0.8310(2) 0.0360(8) Uani 1 1 d .
H3 H -0.5043 0.4284 0.8855 0.043 Uiso 1 1 calc R
C4 C -0.5505(2) 0.5033(2) 0.8300(2) 0.0380(9) Uani 1 1 d .
C5 C -0.54974(16) 0.54974(16) 0.7500 0.0432(13) Uani 1 2 d S
H5 H -0.5804 0.5804 0.7500 0.052 Uiso 1 2 calc SR
C6 C -0.6070(2) 0.5757(2) 0.9378(2) 0.0366(8) Uani 1 1 d .
H6 H -0.5755 0.6308 0.9088 0.044 Uiso 1 1 calc R
C7 C -0.6550(3) 0.4364(2) 0.9702(2) 0.0484(10) Uani 1 1 d .
C8 C -0.6752(4) 0.3496(3) 0.9764(3) 0.0928(19) Uani 1 1 d .
H8 H -0.6486 0.3270 0.9368 0.111 Uiso 1 1 calc R
C9 C -0.7366(5) 0.2980(3) 1.0441(5) 0.143(3) Uani 1 1 d .
H9 H -0.7526 0.2388 1.0496 0.171 Uiso 1 1 calc R
C10 C -0.7752(5) 0.3323(3) 1.1045(4) 0.131(3) Uani 1 1 d .
H10 H -0.8153 0.2958 1.1504 0.157 Uiso 1 1 calc R
C11 C -0.7558(3) 0.4186(3) 1.0982(3) 0.0784(15) Uani 1 1 d .
H11 H -0.7822 0.4411 1.1383 0.094 Uiso 1 1 calc R
C12 C -0.6949(2) 0.4708(2) 1.0293(2) 0.0428(9) 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'
Mn Mn 0.3368 0.7283 '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 O1 95.18(8) 3_455 2_565
O1 Mn1 O1 95.18(8) 3_455 .
O1 Mn1 O1 95.18(8) 2_565 .
O1 Mn1 N2 95.52(9) 3_455 11_445
O1 Mn1 N2 79.54(9) 2_565 11_445
O1 Mn1 N2 168.46(9) . 11_445
O1 Mn1 N2 79.54(9) 3_455 12_665
O1 Mn1 N2 168.46(9) 2_565 12_665
O1 Mn1 N2 95.52(9) . 12_665
N2 Mn1 N2 90.68(9) 11_445 12_665
O1 Mn1 N2 168.46(9) 3_455 10_465
O1 Mn1 N2 95.52(9) 2_565 10_465
O1 Mn1 N2 79.54(9) . 10_465
N2 Mn1 N2 90.68(9) 11_445 10_465
N2 Mn1 N2 90.68(9) 12_665 10_465
C1 O1 Mn1 130.2(2) . .
C6 N1 C7 106.2(3) . .
C6 N1 C4 125.3(3) . .
C7 N1 C4 127.9(3) . .
C6 N2 C12 103.9(3) . .
C6 N2 Mn1 124.7(2) . 10_466
C12 N2 Mn1 128.1(2) . 10_466
O2 N3 O2 120.000(1) 3_355 .
O2 N3 O2 120.000(2) 3_355 2_575
O2 N3 O2 120.0 . 2_575
O1 C1 O1 126.5(4) . 4_556
O1 C1 C2 116.8(2) . .
O1 C1 C2 116.8(2) 4_556 .
C3 C2 C3 119.8(4) 4_556 .
C3 C2 C1 120.1(2) 4_556 .
C3 C2 C1 120.1(2) . .
C4 C3 C2 119.6(3) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 120.5(3) . .
C3 C4 N1 122.0(3) . .
C5 C4 N1 117.5(3) . .
C4 C5 C4 119.9(4) . 4_556
C4 C5 H5 120.1 . .
C4 C5 H5 120.1 4_556 .
N2 C6 N1 114.7(3) . .
N2 C6 H6 122.6 . .
N1 C6 H6 122.6 . .
C8 C7 N1 132.9(3) . .
C8 C7 C12 121.9(3) . .
N1 C7 C12 105.2(3) . .
C9 C8 C7 116.8(4) . .
C9 C8 H8 121.6 . .
C7 C8 H8 121.6 . .
C8 C9 C10 121.6(5) . .
C8 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C11 C10 C9 121.8(4) . .
C11 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
C10 C11 C12 116.9(4) . .
C10 C11 H11 121.5 . .
C12 C11 H11 121.5 . .
C11 C12 C7 120.9(3) . .
C11 C12 N2 129.1(3) . .
C7 C12 N2 110.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.133(2) 3_455
Mn1 O1 2.133(2) 2_565
Mn1 O1 2.133(2) .
Mn1 N2 2.316(3) 11_445
Mn1 N2 2.316(3) 12_665
Mn1 N2 2.316(3) 10_465
O1 C1 1.258(3) .
O2 N3 1.247(4) .
N1 C6 1.349(4) .
N1 C7 1.390(4) .
N1 C4 1.434(4) .
N2 C6 1.311(4) .
N2 C12 1.399(4) .
N2 Mn1 2.316(3) 10_466
N3 O2 1.247(4) 3_355
N3 O2 1.247(4) 2_575
C1 O1 1.258(3) 4_556
C1 C2 1.500(6) .
C2 C3 1.393(4) 4_556
C2 C3 1.393(4) .
C3 C4 1.371(4) .
C3 H3 0.9300 .
C4 C5 1.380(4) .
C5 C4 1.380(4) 4_556
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.379(5) .
C7 C12 1.397(5) .
C8 C9 1.378(6) .
C8 H8 0.9300 .
C9 C10 1.392(6) .
C9 H9 0.9300 .
C10 C11 1.374(6) .
C10 H10 0.9300 .
C11 C12 1.388(5) .
C11 H11 0.9300 .
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_4
O1 Mn1 O1 C1 -96.30(19) 3_455 .
O1 Mn1 O1 C1 -0.6(2) 2_565 .
N2 Mn1 O1 C1 61.5(5) 11_445 .
N2 Mn1 O1 C1 -176.3(2) 12_665 .
N2 Mn1 O1 C1 94.1(2) 10_465 .
Mn1 O1 C1 O1 40.47(16) . 4_556
Mn1 O1 C1 C2 -139.53(16) . .
O1 C1 C2 C3 11.01(19) . 4_556
O1 C1 C2 C3 -168.99(19) 4_556 4_556
O1 C1 C2 C3 -168.99(19) . .
O1 C1 C2 C3 11.01(19) 4_556 .
C3 C2 C3 C4 0.7(2) 4_556 .
C1 C2 C3 C4 -179.3(2) . .
C2 C3 C4 C5 -1.3(5) . .
C2 C3 C4 N1 -179.5(3) . .
C6 N1 C4 C3 144.8(4) . .
C7 N1 C4 C3 -45.6(5) . .
C6 N1 C4 C5 -33.4(5) . .
C7 N1 C4 C5 136.2(3) . .
C3 C4 C5 C4 0.7(2) . 4_556
N1 C4 C5 C4 178.9(4) . 4_556
C12 N2 C6 N1 0.2(4) . .
Mn1 N2 C6 N1 160.8(2) 10_466 .
C7 N1 C6 N2 -0.2(4) . .
C4 N1 C6 N2 171.3(3) . .
C6 N1 C7 C8 179.3(5) . .
C4 N1 C7 C8 8.1(7) . .
C6 N1 C7 C12 0.1(4) . .
C4 N1 C7 C12 -171.1(3) . .
N1 C7 C8 C9 -179.3(5) . .
C12 C7 C8 C9 -0.2(8) . .
C7 C8 C9 C10 -1.1(11) . .
C8 C9 C10 C11 1.6(12) . .
C9 C10 C11 C12 -0.7(10) . .
C10 C11 C12 C7 -0.7(8) . .
C10 C11 C12 N2 179.9(5) . .
C8 C7 C12 C11 1.1(7) . .
N1 C7 C12 C11 -179.6(4) . .
C8 C7 C12 N2 -179.3(4) . .
N1 C7 C12 N2 0.0(4) . .
C6 N2 C12 C11 179.5(4) . .
Mn1 N2 C12 C11 19.7(6) 10_466 .
C6 N2 C12 C7 -0.1(4) . .
Mn1 N2 C12 C7 -159.9(2) 10_466 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.006 1273 137 ' '
