#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:49:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179598 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506200.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_4506200
loop_
_publ_author_name
'Agarwal, Rashmi A.'
'Aijaz, Arshad'
'Ahmad, Musheer'
'Sañudo, E. Carolina'
'Xu, Qiang'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Two New Coordination Polymers with Co(II) and Mn(II): Selective Gas
 Adsorption and Magnetic Studies
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2999
_journal_paper_doi               10.1021/cg300217v
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C63 H39 Cl Co2 N12 O6'
_chemical_formula_sum            'C63 H39 Cl Co2 N12 O6'
_chemical_formula_weight         1213.37
_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
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            2
_cell_length_a                   17.031(5)
_cell_length_b                   17.031(5)
_cell_length_c                   13.922(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.490
_cell_measurement_theta_min      2.01
_cell_volume                     3497.1(18)
_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 0.933
_diffrn_measured_fraction_theta_max 0.933
_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  0.1113
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12555
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0730
_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)+(0.1038P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                1335
_reflns_number_total             2051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300217v_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3497.1(19)
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               4506200
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 0.10253(6) 0.0293(3) Uani 1 3 d S
Cl1 Cl 0.3333 0.6667 0.2500 0.0451(7) Uani 1 6 d S
O1 O -0.2215(2) 0.35417(19) 0.1807(2) 0.0325(7) Uani 1 1 d .
N1 N 0.1100(2) 0.6055(3) 0.4123(2) 0.0329(9) Uani 1 1 d .
N2 N 0.2280(2) 0.6675(2) 0.5148(2) 0.0310(8) Uani 1 1 d .
C1 C -0.1833(4) 0.4084(2) 0.2500 0.0287(13) Uani 1 2 d S
C2 C -0.0814(4) 0.4593(2) 0.2500 0.0306(14) Uani 1 2 d S
C3 C -0.0338(3) 0.5081(3) 0.3312(3) 0.0299(10) Uani 1 1 d .
H3 H -0.0651 0.5089 0.3856 0.036 Uiso 1 1 calc R
C4 C 0.0588(3) 0.5549(3) 0.3302(3) 0.0340(10) Uani 1 1 d .
C5 C 0.1059(4) 0.5529(2) 0.2500 0.0359(15) Uani 1 2 d S
H5 H 0.1689 0.5845 0.2500 0.043 Uiso 1 2 calc SR
C6 C 0.1893(3) 0.6115(3) 0.4425(3) 0.0311(10) Uani 1 1 d .
H6 H 0.2137 0.5789 0.4144 0.037 Uiso 1 1 calc R
C7 C 0.1701(3) 0.7019(3) 0.5341(3) 0.0392(11) Uani 1 1 d .
C8 C 0.1773(4) 0.7657(4) 0.6023(4) 0.0593(16) Uani 1 1 d .
H8 H 0.2253 0.7913 0.6455 0.071 Uiso 1 1 calc R
C9 C 0.1116(5) 0.7886(6) 0.6028(6) 0.100(3) Uani 1 1 d .
H9 H 0.1142 0.8298 0.6483 0.120 Uiso 1 1 calc R
C10 C 0.0396(5) 0.7518(6) 0.5365(6) 0.119(4) Uani 1 1 d .
H10 H -0.0027 0.7711 0.5378 0.143 Uiso 1 1 calc R
C11 C 0.0300(4) 0.6875(4) 0.4695(4) 0.071(2) Uani 1 1 d .
H11 H -0.0188 0.6615 0.4271 0.085 Uiso 1 1 calc R
C12 C 0.0963(3) 0.6644(4) 0.4689(3) 0.0428(12) 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'
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 94.78(11) . 3_455
O1 Co1 O1 94.78(11) . 2_565
O1 Co1 O1 94.78(11) 3_455 2_565
O1 Co1 N2 92.96(12) . 10_455
O1 Co1 N2 81.18(12) 3_455 10_455
O1 Co1 N2 171.54(12) 2_565 10_455
O1 Co1 N2 81.18(12) . 11
O1 Co1 N2 171.54(12) 3_455 11
O1 Co1 N2 92.96(12) 2_565 11
N2 Co1 N2 91.57(13) 10_455 11
O1 Co1 N2 171.54(12) . 12_565
O1 Co1 N2 92.96(12) 3_455 12_565
O1 Co1 N2 81.18(12) 2_565 12_565
N2 Co1 N2 91.57(13) 10_455 12_565
N2 Co1 N2 91.57(13) 11 12_565
C1 O1 Co1 128.3(3) . .
C6 N1 C12 106.7(4) . .
C6 N1 C4 124.8(4) . .
C12 N1 C4 128.2(4) . .
C6 N2 C7 104.3(3) . .
C6 N2 Co1 122.7(3) . 10_566
C7 N2 Co1 130.5(3) . 10_566
O1 C1 O1 127.2(6) . 5_565
O1 C1 C2 116.4(3) . .
O1 C1 C2 116.4(3) 5_565 .
C3 C2 C3 119.7(6) 5_565 .
C3 C2 C1 120.2(3) 5_565 .
C3 C2 C1 120.2(3) . .
C4 C3 C2 119.7(4) . .
C3 C4 C5 120.5(4) . .
C3 C4 N1 121.3(4) . .
C5 C4 N1 118.2(4) . .
C4 C5 C4 119.8(6) 5_565 .
N2 C6 N1 114.1(4) . .
C8 C7 N2 130.3(4) . .
C8 C7 C12 119.9(5) . .
N2 C7 C12 109.8(4) . .
C9 C8 C7 117.5(5) . .
C8 C9 C10 121.9(6) . .
C11 C10 C9 121.8(6) . .
C12 C11 C10 116.3(5) . .
C11 C12 N1 132.3(4) . .
C11 C12 C7 122.6(4) . .
N1 C12 C7 105.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.065(3) .
Co1 O1 2.065(3) 3_455
Co1 O1 2.065(3) 2_565
Co1 N2 2.177(4) 10_455
Co1 N2 2.177(4) 11
Co1 N2 2.177(4) 12_565
O1 C1 1.267(4) .
N1 C6 1.369(5) .
N1 C12 1.384(6) .
N1 C4 1.434(5) .
N2 C6 1.314(5) .
N2 C7 1.402(6) .
N2 Co1 2.177(4) 10_566
C1 O1 1.267(4) 5_565
C1 C2 1.503(8) .
C2 C3 1.397(5) 5_565
C2 C3 1.397(5) .
C3 C4 1.366(6) .
C4 C5 1.385(5) .
C5 C4 1.385(5) 5_565
C7 C8 1.401(6) .
C7 C12 1.417(6) .
C8 C9 1.357(8) .
C9 C10 1.407(8) .
C10 C11 1.384(8) .
C11 C12 1.370(7) .
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 -0.004 1134 180 ' '
