#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:32:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179667 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/20/4512046.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_4512046
loop_
_publ_author_name
'Agarwal, Rashmi A.'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Guest Exchange Reactions in Isostructural 3D Porous Coordination Polymers
 of Ni(II), Co(II), and Mn(II)
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6115
_journal_paper_doi               10.1021/cg501279y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C72 H57 Cl Co2 N12 O16'
_chemical_formula_sum            'C72 H57 Cl Co2 N12 O16'
_chemical_formula_weight         1499.61
_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                   16.975(5)
_cell_length_b                   16.975(5)
_cell_length_c                   13.917(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.02
_cell_volume                     3472.9(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18433
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9006
_exptl_absorpt_correction_T_min  0.8804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.677
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0740
_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)+(0.1071P)²+13.4195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2298
_reflns_number_gt                1855
_reflns_number_total             2171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501279y_si_002.cif
_cod_data_source_block           Compound9
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4512038--4512047.cif.
;
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               4512046
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
Co1 Co -0.3333 0.3333 0.60339(7) 0.0165(4) Uani 1 3 d S
Cl1 Cl 0.0000 0.0000 1.0000 0.132(3) Uani 1 6 d S
O1 O -0.2204(2) 0.4245(2) 0.6811(2) 0.0212(7) Uani 1 1 d .
O2 O 0.2415(3) 0.7585(3) 0.7500 0.095(3) Uani 1 2 d S
N1 N 0.1119(3) 0.5038(3) 0.9116(3) 0.0237(9) Uani 1 1 d .
N2 N 0.2283(3) 0.5598(3) 1.0148(3) 0.0212(8) Uani 1 1 d .
O1W O 0.3333 0.6667 0.7500 0.081(4) Uani 1 6 d S
O2W O 0.1285(5) 0.1279(5) 1.1853(6) 0.117(3) Uani 1 1 d .
C1 C -0.1823(4) 0.4088(2) 0.7500 0.0183(13) Uani 1 2 d S
C2 C -0.0808(4) 0.4596(2) 0.7500 0.0221(14) Uani 1 2 d S
C3 C -0.0340(3) 0.4564(3) 0.8309(3) 0.0230(10) Uani 1 1 d .
H3 H -0.0657 0.4232 0.8848 0.028 Uiso 1 1 calc R
C4 C 0.0606(3) 0.5035(3) 0.8301(3) 0.0240(10) Uani 1 1 d .
C5 C 0.1083(4) 0.5542(2) 0.7500 0.0240(14) Uani 1 2 d S
H5 H 0.1716 0.5858 0.7500 0.029 Uiso 1 2 calc SR
C6 C 0.1894(3) 0.5779(3) 0.9436(3) 0.0225(10) Uani 1 1 d .
H6 H 0.2124 0.6357 0.9174 0.027 Uiso 1 1 calc R
C7 C 0.1742(3) 0.4662(3) 1.0311(3) 0.0256(11) Uani 1 1 d .
C8 C 0.1839(4) 0.4091(4) 1.0955(4) 0.0350(13) Uani 1 1 d .
H8 H 0.2310 0.4322 1.1401 0.042 Uiso 1 1 calc R
C9 C 0.1220(4) 0.3174(4) 1.0913(5) 0.0477(16) Uani 1 1 d .
H9 H 0.1271 0.2782 1.1341 0.057 Uiso 1 1 calc R
C10 C 0.0510(4) 0.2820(4) 1.0233(5) 0.0488(17) Uani 1 1 d .
H10 H 0.0115 0.2195 1.0207 0.059 Uiso 1 1 calc R
C11 C 0.0387(4) 0.3378(4) 0.9605(4) 0.0390(14) Uani 1 1 d .
H11 H -0.0092 0.3143 0.9169 0.047 Uiso 1 1 calc R
C12 C 0.1010(3) 0.4304(3) 0.9650(4) 0.0273(11) Uani 1 1 d .
C13 C 0.2005(4) 0.7995(4) 0.7500 0.067(3) Uani 1 2 d S
C14 C 0.2289(6) 0.8809(6) 0.6894(7) 0.077(2) Uani 1 1 d .
H14A H 0.2821 0.8932 0.6534 0.115 Uiso 1 1 calc R
H14B H 0.2425 0.9321 0.7295 0.115 Uiso 1 1 calc R
H14C H 0.1806 0.8702 0.6460 0.115 Uiso 1 1 calc R
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'
Co Co 0.3494 0.9721 '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 Co1 O1 95.14(12) 3_455 .
O1 Co1 O1 95.14(12) 3_455 2_565
O1 Co1 O1 95.14(12) . 2_565
O1 Co1 N2 92.88(13) 3_455 11
O1 Co1 N2 81.26(14) . 11
O1 Co1 N2 171.48(13) 2_565 11
O1 Co1 N2 81.26(14) 3_455 10_455
O1 Co1 N2 171.48(13) . 10_455
O1 Co1 N2 92.88(13) 2_565 10_455
N2 Co1 N2 91.17(15) 11 10_455
O1 Co1 N2 171.48(13) 3_455 12_565
O1 Co1 N2 92.88(13) . 12_565
O1 Co1 N2 81.26(14) 2_565 12_565
N2 Co1 N2 91.17(15) 11 12_565
N2 Co1 N2 91.17(15) 10_455 12_565
C1 O1 Co1 128.5(3) . .
C6 N1 C12 106.8(4) . .
C6 N1 C4 124.6(4) . .
C12 N1 C4 128.1(4) . .
C6 N2 C7 105.5(4) . .
C6 N2 Co1 122.1(3) . 10_566
C7 N2 Co1 130.7(3) . 10_566
O1 C1 O1 127.1(6) . 5_566
O1 C1 C2 116.4(3) . .
O1 C1 C2 116.4(3) 5_566 .
C3 C2 C3 120.9(6) 5_566 .
C3 C2 C1 119.5(3) 5_566 .
C3 C2 C1 119.5(3) . .
C4 C3 C2 119.1(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 120.6(5) . .
C3 C4 N1 121.4(4) . .
C5 C4 N1 117.9(4) . .
C4 C5 C4 119.6(6) 5_566 .
C4 C5 H5 120.2 5_566 .
C4 C5 H5 120.2 . .
N2 C6 N1 113.5(4) . .
N2 C6 H6 123.3 . .
N1 C6 H6 123.3 . .
C8 C7 N2 131.1(4) . .
C8 C7 C12 120.3(5) . .
N2 C7 C12 108.6(4) . .
C9 C8 C7 118.2(5) . .
C9 C8 H8 120.9 . .
C7 C8 H8 120.9 . .
C8 C9 C10 121.1(5) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C11 C10 C9 121.6(5) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 117.3(5) . .
C10 C11 H11 121.4 . .
C12 C11 H11 121.4 . .
N1 C12 C11 132.9(5) . .
N1 C12 C7 105.6(4) . .
C11 C12 C7 121.4(5) . .
O2 C13 C14 121.8(5) . .
O2 C13 C14 121.8(5) . 4_666
C14 C13 C14 116.5(10) . 4_666
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.067(3) 3_455
Co1 O1 2.067(3) .
Co1 O1 2.067(3) 2_565
Co1 N2 2.181(4) 11
Co1 N2 2.181(4) 10_455
Co1 N2 2.181(4) 12_565
O1 C1 1.257(4) .
O2 C13 1.206(13) .
N1 C6 1.362(6) .
N1 C12 1.380(6) .
N1 C4 1.429(6) .
N2 C6 1.310(6) .
N2 C7 1.399(6) .
N2 Co1 2.181(4) 10_566
C1 O1 1.257(4) 5_566
C1 C2 1.493(9) .
C2 C3 1.395(6) 5_566
C2 C3 1.395(6) .
C3 C4 1.391(7) .
C3 H3 0.9300 .
C4 C5 1.393(6) .
C5 C4 1.393(6) 5_566
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.389(7) .
C7 C12 1.417(7) .
C8 C9 1.376(8) .
C8 H8 0.9300 .
C9 C10 1.409(8) .
C9 H9 0.9300 .
C10 C11 1.378(8) .
C10 H10 0.9300 .
C11 C12 1.390(7) .
C11 H11 0.9300 .
C13 C14 1.478(10) .
C13 C14 1.478(10) 4_666
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
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 Co1 O1 C1 1.2(4) 3_455 .
O1 Co1 O1 C1 96.9(3) 2_565 .
N2 Co1 O1 C1 -90.9(4) 11 .
N2 Co1 O1 C1 -63.4(10) 10_455 .
N2 Co1 O1 C1 178.3(4) 12_565 .
Co1 O1 C1 O1 -41.3(2) . 5_566
Co1 O1 C1 C2 138.7(2) . .
O1 C1 C2 C3 -9.7(3) . 5_566
O1 C1 C2 C3 170.3(3) 5_566 5_566
O1 C1 C2 C3 170.3(3) . .
O1 C1 C2 C3 -9.7(3) 5_566 .
C3 C2 C3 C4 -0.4(3) 5_566 .
C1 C2 C3 C4 179.6(3) . .
C2 C3 C4 C5 0.7(6) . .
C2 C3 C4 N1 178.9(4) . .
C6 N1 C4 C3 -139.8(5) . .
C12 N1 C4 C3 48.9(7) . .
C6 N1 C4 C5 38.5(6) . .
C12 N1 C4 C5 -132.9(5) . .
C3 C4 C5 C4 -0.4(3) . 5_566
N1 C4 C5 C4 -178.7(5) . 5_566
C7 N2 C6 N1 1.2(5) . .
Co1 N2 C6 N1 -165.3(3) 10_566 .
C12 N1 C6 N2 -1.8(5) . .
C4 N1 C6 N2 -174.8(4) . .
C6 N2 C7 C8 177.8(5) . .
Co1 N2 C7 C8 -17.4(8) 10_566 .
C6 N2 C7 C12 0.0(5) . .
Co1 N2 C7 C12 164.7(3) 10_566 .
N2 C7 C8 C9 -176.1(6) . .
C12 C7 C8 C9 1.6(8) . .
C7 C8 C9 C10 0.5(10) . .
C8 C9 C10 C11 -2.3(11) . .
C9 C10 C11 C12 1.8(10) . .
C6 N1 C12 C11 -175.1(6) . .
C4 N1 C12 C11 -2.5(9) . .
C6 N1 C12 C7 1.7(5) . .
C4 N1 C12 C7 174.3(4) . .
C10 C11 C12 N1 176.5(6) . .
C10 C11 C12 C7 0.2(9) . .
C8 C7 C12 N1 -179.2(5) . .
N2 C7 C12 N1 -1.0(5) . .
C8 C7 C12 C11 -2.0(8) . .
N2 C7 C12 C11 176.2(5) . .
