#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:36:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179669 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/22/4512221.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_4512221
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 Cl Mn2 N12 O6'
_chemical_formula_sum            'C63 H39 Cl Mn2 N12 O6'
_chemical_formula_weight         1205.39
_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                   17.246(5)
_cell_length_b                   17.246(5)
_cell_length_c                   14.135(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.36
_cell_volume                     3641(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  0.1529
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21899
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_correction_T_min  0.9106
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.1038
_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)+(0.1414P)²+4.9343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2486
_refine_ls_wR_factor_ref         0.2827
_reflns_number_gt                1319
_reflns_number_total             2259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500833s_si_002.cif
_cod_data_source_block           Compound3
_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.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' 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               4512221
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 0.10400(9) 0.0421(6) Uani 1 3 d S
Cl1 Cl -0.6667 0.6667 0.2500 0.0506(11) Uani 1 6 d S
O1 O -0.3573(3) 0.4247(3) 0.1827(3) 0.0478(13) Uani 1 1 d .
N1 N -0.5056(4) 0.6036(4) 0.0895(3) 0.0431(15) Uani 1 1 d .
N2 N -0.5580(4) 0.6673(4) -0.0105(3) 0.0436(14) Uani 1 1 d .
C1 C -0.4097(3) 0.4097(3) 0.2500 0.044(2) Uani 1 2 d S
C2 C -0.4597(3) 0.4597(3) 0.2500 0.042(2) Uani 1 2 d S
C3 C -0.4593(4) 0.5080(4) 0.1698(3) 0.0402(17) Uani 1 1 d .
H3 H -0.4281 0.5088 0.1157 0.048 Uiso 1 1 calc R
C4 C -0.5045(5) 0.5534(5) 0.1715(4) 0.0451(18) Uani 1 1 d .
C5 C -0.5536(3) 0.5536(3) 0.2500 0.048(3) Uani 1 2 d S
H5 H -0.5847 0.5847 0.2500 0.058 Uiso 1 2 calc SR
C6 C -0.5763(5) 0.6122(4) 0.0619(3) 0.0397(17) Uani 1 1 d .
H6 H -0.6321 0.5824 0.0910 0.048 Uiso 1 1 calc R
C7 C -0.4347(5) 0.6576(5) 0.0289(4) 0.055(2) Uani 1 1 d .
C8 C -0.3485(6) 0.6754(7) 0.0245(6) 0.095(3) Uani 1 1 d .
H8 H -0.3265 0.6498 0.0668 0.114 Uiso 1 1 calc R
C9 C -0.2948(7) 0.7335(10) -0.0462(8) 0.153(6) Uani 1 1 d .
H9 H -0.2355 0.7473 -0.0521 0.183 Uiso 1 1 calc R
C10 C -0.3300(7) 0.7714(9) -0.1089(7) 0.128(5) Uani 1 1 d .
H10 H -0.2930 0.8106 -0.1553 0.153 Uiso 1 1 calc R
C11 C -0.4149(6) 0.7530(6) -0.1040(5) 0.082(3) Uani 1 1 d .
H11 H -0.4373 0.7777 -0.1469 0.099 Uiso 1 1 calc R
C12 C -0.4691(5) 0.6954(5) -0.0322(4) 0.0508(19) 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'
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'
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 95.23(14) 3_455 2_565
O1 Mn1 O1 95.23(14) 3_455 .
O1 Mn1 O1 95.23(14) 2_565 .
O1 Mn1 N2 94.33(17) 3_455 8_445
O1 Mn1 N2 81.02(16) 2_565 8_445
O1 Mn1 N2 170.01(18) . 8_445
O1 Mn1 N2 81.02(16) 3_455 9_665
O1 Mn1 N2 170.01(18) 2_565 9_665
O1 Mn1 N2 94.33(17) . 9_665
N2 Mn1 N2 90.00(17) 8_445 9_665
O1 Mn1 N2 170.01(18) 3_455 7_465
O1 Mn1 N2 94.33(17) 2_565 7_465
O1 Mn1 N2 81.02(16) . 7_465
N2 Mn1 N2 90.00(17) 8_445 7_465
N2 Mn1 N2 90.00(17) 9_665 7_465
C1 O1 Mn1 129.3(4) . .
C6 N1 C7 106.5(5) . .
C6 N1 C4 125.1(5) . .
C7 N1 C4 128.2(5) . .
C6 N2 C12 104.3(5) . .
C6 N2 Mn1 122.8(5) . 7_465
C12 N2 Mn1 129.1(4) . 7_465
O1 C1 O1 126.7(9) . 4
O1 C1 C2 116.7(5) . .
O1 C1 C2 116.7(5) 4 .
C3 C2 C3 118.8(9) . 4
C3 C2 C1 120.6(4) . .
C3 C2 C1 120.6(4) 4 .
C4 C3 C2 119.6(6) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 122.7(6) . .
C3 C4 N1 120.8(5) . .
C5 C4 N1 116.4(6) . .
C4 C5 C4 116.5(9) . 4
C4 C5 H5 121.8 . .
C4 C5 H5 121.8 4 .
N2 C6 N1 113.3(6) . .
N2 C6 H6 123.3 . .
N1 C6 H6 123.3 . .
C8 C7 C12 122.9(7) . .
C8 C7 N1 132.1(6) . .
C12 C7 N1 105.0(6) . .
C7 C8 C9 117.0(8) . .
C7 C8 H8 121.5 . .
C9 C8 H8 121.5 . .
C8 C9 C10 120.0(9) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 122.3(8) . .
C11 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C10 C11 C12 118.0(8) . .
C10 C11 H11 121.0 . .
C12 C11 H11 121.0 . .
C7 C12 N2 110.8(6) . .
C7 C12 C11 119.8(7) . .
N2 C12 C11 129.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.130(4) 3_455
Mn1 O1 2.130(4) 2_565
Mn1 O1 2.130(4) .
Mn1 N2 2.290(5) 8_445
Mn1 N2 2.290(5) 9_665
Mn1 N2 2.290(5) 7_465
O1 C1 1.248(6) .
N1 C6 1.358(8) .
N1 C7 1.399(8) .
N1 C4 1.453(7) .
N2 C6 1.321(7) .
N2 C12 1.392(8) .
N2 Mn1 2.290(5) 7_465
C1 O1 1.248(6) 4
C1 C2 1.494(13) .
C2 C3 1.405(7) .
C2 C3 1.405(7) 4
C3 C4 1.353(9) .
C3 H3 0.9300 .
C4 C5 1.396(8) .
C5 C4 1.396(8) 4
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.361(11) .
C7 C12 1.381(9) .
C8 C9 1.390(11) .
C8 H8 0.9300 .
C9 C10 1.407(13) .
C9 H9 0.9300 .
C10 C11 1.335(11) .
C10 H10 0.9300 .
C11 C12 1.401(10) .
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 -97.0(4) 3_455 .
O1 Mn1 O1 C1 -1.2(5) 2_565 .
N2 Mn1 O1 C1 66.2(11) 8_445 .
N2 Mn1 O1 C1 -178.4(5) 9_665 .
N2 Mn1 O1 C1 92.3(5) 7_465 .
Mn1 O1 C1 O1 40.7(3) . 4
Mn1 O1 C1 C2 -139.3(3) . .
O1 C1 C2 C3 11.1(4) . .
O1 C1 C2 C3 -168.9(4) 4 .
O1 C1 C2 C3 -168.9(4) . 4
O1 C1 C2 C3 11.1(4) 4 4
C3 C2 C3 C4 0.5(4) 4 .
C1 C2 C3 C4 -179.5(4) . .
C2 C3 C4 C5 -1.0(9) . .
C2 C3 C4 N1 -179.7(5) . .
C6 N1 C4 C3 144.5(6) . .
C7 N1 C4 C3 -41.3(10) . .
C6 N1 C4 C5 -34.2(8) . .
C7 N1 C4 C5 139.9(6) . .
C3 C4 C5 C4 0.5(5) . 4
N1 C4 C5 C4 179.2(6) . 4
C12 N2 C6 N1 0.9(7) . .
Mn1 N2 C6 N1 160.9(4) 7_465 .
C7 N1 C6 N2 -0.5(7) . .
C4 N1 C6 N2 174.7(5) . .
C6 N1 C7 C8 179.2(9) . .
C4 N1 C7 C8 4.2(14) . .
C6 N1 C7 C12 -0.2(7) . .
C4 N1 C7 C12 -175.2(6) . .
C12 C7 C8 C9 -0.8(16) . .
N1 C7 C8 C9 180.0(10) . .
C7 C8 C9 C10 0(2) . .
C8 C9 C10 C11 -1(2) . .
C9 C10 C11 C12 1.5(19) . .
C8 C7 C12 N2 -178.7(8) . .
N1 C7 C12 N2 0.7(8) . .
C8 C7 C12 C11 1.6(13) . .
N1 C7 C12 C11 -179.0(7) . .
C6 N2 C12 C7 -1.0(7) . .
Mn1 N2 C12 C7 -159.3(5) 7_465 .
C6 N2 C12 C11 178.7(8) . .
Mn1 N2 C12 C11 20.4(11) 7_465 .
C10 C11 C12 C7 -1.9(14) . .
C10 C11 C12 N2 178.5(9) . .
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 1225 243 ' '
