#------------------------------------------------------------------------------
#$Date: 2019-09-18 18:14:32 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/56/7215609.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_7215609
loop_
_publ_author_name
'Adarsh, N. N.'
'Kumar, D. Krishna'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Metal--organic frameworks derived from bis-pyridyl-bis-amide
 ligands: Effect of positional isomerism of the ligands, hydrogen
 bonding backbone, counter anions on the supramolecular structures
 and selective crystallization of the sulfate anion
;
_journal_coden_ASTM              CRECF4
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              796
_journal_page_last               802
_journal_paper_doi               10.1039/b816221b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C36 H28 Cl2 Co N8 O4'
_chemical_formula_weight         766.49
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.4804(7)
_cell_length_b                   14.4804(7)
_cell_length_c                   18.9354(18)
_cell_measurement_temperature    298(2)
_cell_volume                     3438.5(4)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1625
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17509
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_correction_T_min  0.8157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1179
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                2501
_reflns_number_total             4956
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7200477
_cod_data_source_file            b816221b.txt
_cod_data_source_block           an0204fm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRIGONAL' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-18

 Marked entry as a duplicate of entry 7200477.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_sg_symbol_H-M      P3(2)21
_cod_database_code               7215609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'-x, -x+y, -z+2/3'
'x-y, -y, -z+1/3'
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 0.25588(7) 0.0000 0.1667 0.0411(3) Uani 1 2 d S
Cl2 Cl 0.22341(12) -0.06194(11) 0.04059(6) 0.0480(3) Uani 1 1 d .
N1 N 0.4220(4) 0.1176(4) 0.1458(2) 0.0525(12) Uani 1 1 d .
C2 C 0.4527(4) 0.1825(4) 0.0881(3) 0.0485(13) Uani 1 1 d .
H2 H 0.4005 0.1769 0.0570 0.058 Uiso 1 1 calc R
C3 C 0.5539(4) 0.2534(4) 0.0744(3) 0.0444(13) Uani 1 1 d .
H3 H 0.5708 0.2965 0.0346 0.053 Uiso 1 1 calc R
C4 C 0.6342(4) 0.2636(4) 0.1186(3) 0.0441(13) Uani 1 1 d .
C5 C 0.6051(4) 0.2009(5) 0.1784(3) 0.0482(14) Uani 1 1 d .
H5 H 0.6565 0.2067 0.2103 0.058 Uiso 1 1 calc R
C6 C 0.5001(5) 0.1304(5) 0.1902(3) 0.0555(15) Uani 1 1 d .
H6 H 0.4814 0.0891 0.2309 0.067 Uiso 1 1 calc R
N7 N 0.7452(3) 0.3318(4) 0.1075(2) 0.0494(12) Uani 1 1 d .
H7 H 0.7874 0.3239 0.1356 0.059 Uiso 1 1 calc R
C8 C 0.7919(4) 0.4086(4) 0.0569(3) 0.0453(13) Uani 1 1 d .
O9 O 0.7427(3) 0.4283(4) 0.0149(2) 0.0702(13) Uani 1 1 d .
C10 C 0.9108(4) 0.4690(4) 0.0570(3) 0.0416(12) Uani 1 1 d .
C11 C 0.9624(5) 0.5719(4) 0.0344(3) 0.0534(15) Uani 1 1 d .
H11 H 0.9240 0.6026 0.0168 0.064 Uiso 1 1 calc R
C12 C 1.0732(5) 0.6309(4) 0.0377(3) 0.0591(16) Uani 1 1 d .
H12 H 1.1075 0.7015 0.0226 0.071 Uiso 1 1 calc R
C13 C 1.1325(5) 0.5905(5) 0.0617(3) 0.0567(16) Uani 1 1 d .
H13 H 1.2063 0.6327 0.0648 0.068 Uiso 1 1 calc R
C14 C 1.0809(4) 0.4825(4) 0.0820(3) 0.0430(13) Uani 1 1 d .
C15 C 0.9711(5) 0.4250(4) 0.0804(3) 0.0471(13) Uani 1 1 d .
H15 H 0.9364 0.3544 0.0954 0.057 Uiso 1 1 calc R
C16 C 1.1474(5) 0.4390(5) 0.1062(3) 0.0545(14) Uani 1 1 d .
O17 O 1.2334(4) 0.4889(4) 0.1366(3) 0.0920(16) Uani 1 1 d .
N18 N 1.1048(3) 0.3302(3) 0.0896(2) 0.0462(12) Uani 1 1 d .
H18 H 1.0475 0.3017 0.0647 0.055 Uiso 1 1 calc R
C19 C 1.1433(4) 0.2634(4) 0.1085(3) 0.0449(13) Uani 1 1 d .
C20 C 1.2316(5) 0.2915(5) 0.1507(3) 0.0594(16) Uani 1 1 d .
H20 H 1.2720 0.3602 0.1686 0.071 Uiso 1 1 calc R
C21 C 1.2578(5) 0.2133(5) 0.1654(3) 0.0555(15) Uani 1 1 d .
H21 H 1.3169 0.2328 0.1940 0.067 Uiso 1 1 calc R
N22 N 1.2063(3) 0.1136(3) 0.1423(2) 0.0437(11) Uani 1 1 d .
C23 C 1.1238(4) 0.0886(5) 0.1007(3) 0.0532(15) Uani 1 1 d .
H23 H 1.0865 0.0197 0.0828 0.064 Uiso 1 1 calc R
C24 C 1.0889(5) 0.1605(5) 0.0821(3) 0.0560(15) Uani 1 1 d .
H24 H 1.0303 0.1391 0.0526 0.067 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'
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'
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
N22 Co1 N22 88.4(2) 1_455 6_455
N22 Co1 N1 91.38(16) 1_455 .
N22 Co1 N1 177.90(18) 6_455 .
N22 Co1 N1 177.91(18) 1_455 6
N22 Co1 N1 91.38(16) 6_455 6
N1 Co1 N1 88.9(3) . 6
N22 Co1 Cl2 89.71(12) 1_455 .
N22 Co1 Cl2 89.59(12) 6_455 .
N1 Co1 Cl2 92.49(12) . .
N1 Co1 Cl2 88.22(12) 6 .
N22 Co1 Cl2 89.58(12) 1_455 6
N22 Co1 Cl2 89.70(12) 6_455 6
N1 Co1 Cl2 88.22(12) . 6
N1 Co1 Cl2 92.49(12) 6 6
Cl2 Co1 Cl2 179.01(8) . 6
C6 N1 C2 116.3(5) . .
C6 N1 Co1 121.3(3) . .
C2 N1 Co1 122.4(4) . .
C3 C2 N1 122.8(5) . .
C3 C2 H2 118.6 . .
N1 C2 H2 118.6 . .
C2 C3 C4 120.7(5) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 117.6(5) . .
C5 C4 N7 116.6(5) . .
C3 C4 N7 125.8(5) . .
C6 C5 C4 119.2(5) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
N1 C6 C5 123.3(5) . .
N1 C6 H6 118.4 . .
C5 C6 H6 118.4 . .
C8 N7 C4 126.8(5) . .
C8 N7 H7 116.6 . .
C4 N7 H7 116.6 . .
O9 C8 N7 123.4(5) . .
O9 C8 C10 120.9(5) . .
N7 C8 C10 115.7(5) . .
C11 C10 C15 118.5(5) . .
C11 C10 C8 118.8(5) . .
C15 C10 C8 122.7(5) . .
C10 C11 C12 119.5(6) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C13 C12 C11 122.8(5) . .
C13 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
C12 C13 C14 118.6(6) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
C15 C14 C13 118.5(5) . .
C15 C14 C16 123.8(5) . .
C13 C14 C16 117.7(5) . .
C14 C15 C10 122.1(5) . .
C14 C15 H15 118.9 . .
C10 C15 H15 118.9 . .
O17 C16 N18 120.7(6) . .
O17 C16 C14 125.9(5) . .
N18 C16 C14 113.4(5) . .
C19 N18 C16 128.3(4) . .
C19 N18 H18 115.8 . .
C16 N18 H18 115.8 . .
N18 C19 C24 116.6(5) . .
N18 C19 C20 125.4(5) . .
C24 C19 C20 118.0(5) . .
C19 C20 C21 117.6(5) . .
C19 C20 H20 121.2 . .
C21 C20 H20 121.2 . .
N22 C21 C20 126.0(5) . .
N22 C21 H21 117.0 . .
C20 C21 H21 117.0 . .
C23 N22 C21 115.7(5) . .
C23 N22 Co1 121.4(4) . 1_655
C21 N22 Co1 122.8(4) . 1_655
N22 C23 C24 123.8(5) . .
N22 C23 H23 118.1 . .
C24 C23 H23 118.1 . .
C19 C24 C23 118.9(5) . .
C19 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N22 2.148(4) 1_455
Co1 N22 2.148(4) 6_455
Co1 N1 2.178(5) .
Co1 N1 2.178(5) 6
Co1 Cl2 2.5106(13) .
Co1 Cl2 2.5106(13) 6
N1 C6 1.344(7) .
N1 C2 1.363(7) .
C2 C3 1.329(7) .
C2 H2 0.9300 .
C3 C4 1.379(7) .
C3 H3 0.9300 .
C4 C5 1.378(7) .
C4 N7 1.419(7) .
C5 C6 1.360(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
N7 C8 1.364(6) .
N7 H7 0.8600 .
C8 O9 1.194(6) .
C8 C10 1.491(7) .
C10 C11 1.360(7) .
C10 C15 1.385(8) .
C11 C12 1.392(8) .
C11 H11 0.9300 .
C12 C13 1.338(8) .
C12 H12 0.9300 .
C13 C14 1.408(8) .
C13 H13 0.9300 .
C14 C15 1.377(7) .
C14 C16 1.463(8) .
C15 H15 0.9300 .
C16 O17 1.227(7) .
C16 N18 1.411(7) .
N18 C19 1.383(7) .
N18 H18 0.8600 .
C19 C24 1.385(8) .
C19 C20 1.385(8) .
C20 C21 1.390(8) .
C20 H20 0.9300 .
C21 N22 1.325(7) .
C21 H21 0.9300 .
N22 C23 1.322(7) .
N22 Co1 2.148(4) 1_655
C23 C24 1.409(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N18 H18 Cl2 0.86 2.44 3.251(4) 156.5 4_655
