#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:23:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179576 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/41/4504195.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_4504195
loop_
_publ_author_name
'Montney, Matthew R.'
'Mallika Krishnan, Subhashree'
'Patel, Niral M.'
'Supkowski, Ronald M.'
'LaDuca, Robert L.'
_publ_section_title
;
 Divalent Metal Succinate/4,4‘-Dipyridylamine Extended
 Solids:  From Helical Chains to Diverse Three-Dimensional Networks
 Featuring Double, Quadruple, or Self-Interpenetration
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1145
_journal_paper_doi               10.1021/cg070008l
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C24 H22 Co N6 O4'
_chemical_formula_weight         517.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 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                   9.9881(5)
_cell_length_b                   9.9881(5)
_cell_length_c                   19.464(2)
_cell_measurement_reflns_used    13031
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.35
_cell_volume                     1681.6(2)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.672
_diffrn_measured_fraction_theta_max 0.749
_diffrn_measurement_device_type  'Bruker SMART 1k CCD''
_diffrn_measurement_method       ω
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13031
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             801
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 443 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0426
_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)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1668
_reflns_number_total             2103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070008lsi20070103_041402.cif
_cod_data_source_block           cosucdpa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P3(1)21
_cod_database_code               4504195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.65478(5) 1.0000 0.8333 0.01881(14) Uani 1 2 d S . .
N1 N 0.5987(3) 1.1338(3) 0.89417(14) 0.0250(6) Uani 1 1 d . A .
C1 C 0.4598(3) 1.0878(4) 0.92306(17) 0.0264(7) Uani 1 1 d . . .
H1 H 0.3734 0.9965 0.9058 0.032 Uiso 1 1 calc R A .
C2 C 0.4347(4) 1.1649(3) 0.97625(17) 0.0264(7) Uani 1 1 d . A .
H2 H 0.3339 1.1275 0.9944 0.032 Uiso 1 1 calc R . .
C4 C 0.7037(4) 1.3488(4) 0.97160(17) 0.0318(7) Uani 1 1 d . A .
H4 H 0.7918 1.4414 0.9867 0.038 Uiso 1 1 calc R . .
C3 C 0.5610(4) 1.2991(4) 1.00279(16) 0.0256(7) Uani 1 1 d . . .
C8 C 0.4406(4) 1.3570(4) 1.10415(16) 0.0285(7) Uani 1 1 d . . .
C5 C 0.7176(4) 1.2650(4) 0.91918(17) 0.0286(7) Uani 1 1 d . . .
H5 H 0.8169 1.3016 0.8994 0.034 Uiso 1 1 calc R A .
C7 C 0.3170(4) 1.2096(5) 1.11899(19) 0.0383(9) Uani 1 1 d . A .
H7 H 0.3031 1.1212 1.0946 0.046 Uiso 1 1 calc R . .
N2 N 0.5551(4) 1.3869(4) 1.05589(16) 0.0325(7) Uani 1 1 d D A .
H2N H 0.646(3) 1.476(3) 1.0647(18) 0.039 Uiso 1 1 d D . .
C6 C 0.2143(5) 1.1969(5) 1.1712(2) 0.0447(10) Uani 1 1 d . . .
H6 H 0.1319 1.0966 1.1821 0.054 Uiso 1 1 calc R A .
N3 N 0.2246(4) 1.3169(4) 1.20668(18) 0.0468(9) Uani 1 1 d . A .
C9 C 0.4534(4) 1.4801(4) 1.14227(17) 0.0339(8) Uani 1 1 d . A .
H9 H 0.5372 1.5816 1.1345 0.041 Uiso 1 1 calc R . .
C10 C 0.3439(5) 1.4540(6) 1.1915(2) 0.0431(10) Uani 1 1 d . . .
H10 H 0.3548 1.5408 1.2163 0.052 Uiso 1 1 calc R A .
C21A C 0.7475(10) 0.9018(11) 0.9293(3) 0.0145(12) Uani 0.50 1 d P A 1
C22A C 0.7756(6) 0.8154(6) 0.9865(3) 0.0203(8) Uani 0.50 1 d P A 1
H22A H 0.7482 0.8643 1.0240 0.024 Uiso 0.50 1 calc PR A 1
H22B H 0.6783 0.7168 0.9787 0.024 Uiso 0.50 1 calc PR A 1
O1A O 0.8439(9) 1.0374(8) 0.9131(4) 0.0219(11) Uani 0.50 1 d P A 1
O2A O 0.6149(6) 0.8275(8) 0.8982(3) 0.0197(11) Uani 0.50 1 d P A 1
C21B C 0.8110(10) 0.9689(11) 0.9298(4) 0.0145(12) Uani 0.50 1 d P A 2
C22B C 0.8972(6) 0.9362(6) 0.9861(3) 0.0203(8) Uani 0.50 1 d P A 2
H22C H 0.9984 1.0277 0.9750 0.024 Uiso 0.50 1 calc PR A 2
H22D H 0.8575 0.9742 1.0235 0.024 Uiso 0.50 1 calc PR A 2
O1B O 0.8713(9) 1.0953(7) 0.9006(4) 0.0219(11) Uani 0.50 1 d P A 2
O2B O 0.6740(7) 0.8606(8) 0.9126(3) 0.0197(11) Uani 0.50 1 d P A 2
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'
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
O2A Co1 O2A 153.4(3) 5_676 .
O2A Co1 N1 101.1(2) 5_676 5_676
O2A Co1 N1 94.66(16) . 5_676
O2A Co1 N1 94.66(16) 5_676 .
O2A Co1 N1 101.1(2) . .
N1 Co1 N1 106.86(15) 5_676 .
O2A Co1 O2B 15.67(19) 5_676 5_676
O2A Co1 O2B 140.6(2) . 5_676
N1 Co1 O2B 98.56(19) 5_676 5_676
N1 Co1 O2B 110.08(19) . 5_676
O2A Co1 O2B 140.6(2) 5_676 .
O2A Co1 O2B 15.67(19) . .
N1 Co1 O2B 110.08(19) 5_676 .
N1 Co1 O2B 98.56(19) . .
O2B Co1 O2B 131.2(3) 5_676 .
O2A Co1 O1B 74.81(18) 5_676 5_676
O2A Co1 O1B 85.6(2) . 5_676
N1 Co1 O1B 84.7(2) 5_676 5_676
N1 Co1 O1B 165.88(18) . 5_676
O2B Co1 O1B 59.14(19) 5_676 5_676
O2B Co1 O1B 84.5(2) . 5_676
O2A Co1 O1B 85.6(2) 5_676 .
O2A Co1 O1B 74.81(18) . .
N1 Co1 O1B 165.88(17) 5_676 .
N1 Co1 O1B 84.7(2) . .
O2B Co1 O1B 84.5(2) 5_676 .
O2B Co1 O1B 59.14(19) . .
O1B Co1 O1B 85.1(4) 5_676 .
O2A Co1 O1A 61.00(19) 5_676 5_676
O2A Co1 O1A 98.5(3) . 5_676
N1 Co1 O1A 88.5(2) 5_676 5_676
N1 Co1 O1A 153.8(2) . 5_676
O2B Co1 O1A 45.3(2) 5_676 5_676
O2B Co1 O1A 95.7(2) . 5_676
O1B Co1 O1A 13.82(16) 5_676 5_676
O1B Co1 O1A 83.87(13) . 5_676
O2A Co1 O1A 98.5(3) 5_676 .
O2A Co1 O1A 61.0(2) . .
N1 Co1 O1A 153.80(19) 5_676 .
N1 Co1 O1A 88.5(2) . .
O2B Co1 O1A 95.7(3) 5_676 .
O2B Co1 O1A 45.3(2) . .
O1B Co1 O1A 83.87(13) 5_676 .
O1B Co1 O1A 13.82(16) . .
O1A Co1 O1A 86.0(4) 5_676 .
O2A Co1 C21A 31.3(2) 5_676 5_676
O2A Co1 C21A 126.4(3) . 5_676
N1 Co1 C21A 95.72(16) 5_676 5_676
N1 Co1 C21A 125.3(2) . 5_676
O2B Co1 C21A 15.58(18) 5_676 5_676
O2B Co1 C21A 119.6(3) . 5_676
O1B Co1 C21A 43.6(2) 5_676 5_676
O1B Co1 C21A 83.5(2) . 5_676
O1A Co1 C21A 29.7(2) 5_676 5_676
O1A Co1 C21A 92.1(2) . 5_676
O2A Co1 C21A 126.4(3) 5_676 .
O2A Co1 C21A 31.3(2) . .
N1 Co1 C21A 125.3(2) 5_676 .
N1 Co1 C21A 95.72(16) . .
O2B Co1 C21A 119.6(3) 5_676 .
O2B Co1 C21A 15.58(18) . .
O1B Co1 C21A 83.5(2) 5_676 .
O1B Co1 C21A 43.6(2) . .
O1A Co1 C21A 92.1(2) 5_676 .
O1A Co1 C21A 29.7(2) . .
C21A Co1 C21A 110.8(3) 5_676 .
C5 N1 C1 116.0(3) . .
C5 N1 Co1 116.5(2) . .
C1 N1 Co1 125.8(2) . .
N1 C1 C2 124.3(3) . .
C1 C2 C3 118.7(3) . .
C5 C4 C3 120.3(3) . .
N2 C3 C4 117.5(3) . .
N2 C3 C2 125.6(3) . .
C4 C3 C2 116.9(3) . .
C9 C8 N2 118.0(3) . .
C9 C8 C7 117.7(4) . .
N2 C8 C7 124.3(3) . .
N1 C5 C4 123.7(3) . .
C8 C7 C6 117.7(4) . .
C3 N2 C8 131.5(3) . .
N3 C6 C7 124.5(4) . .
C10 N3 C6 115.9(4) . .
C10 C9 C8 119.5(4) . .
N3 C10 C9 124.8(4) . .
O1A C21A O2A 121.1(8) . .
O1A C21A C22A 122.7(8) . .
O2A C21A C22A 116.2(9) . .
O1A C21A Co1 67.7(4) . .
O2A C21A Co1 53.4(4) . .
C22A C21A Co1 169.6(6) . .
C22A C22A C21A 164.4(9) 4_557 .
C21A O1A Co1 82.5(5) . .
C21A O2A Co1 95.4(6) . .
O1B C21B O2B 120.5(8) . .
O1B C21B C22B 120.7(9) . .
O2B C21B C22B 118.7(7) . .
C22B C22B C21B 167.0(8) 4_557 .
C21B O1B Co1 87.8(6) . .
C21B O2B Co1 92.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2A 2.009(7) 5_676
Co1 O2A 2.009(7) .
Co1 N1 2.062(3) 5_676
Co1 N1 2.062(3) .
Co1 O2B 2.150(7) 5_676
Co1 O2B 2.150(6) .
Co1 O1B 2.289(8) 5_676
Co1 O1B 2.289(8) .
Co1 O1A 2.326(8) 5_676
Co1 O1A 2.326(8) .
Co1 C21A 2.493(7) 5_676
Co1 C21A 2.493(7) .
N1 C5 1.345(4) .
N1 C1 1.347(4) .
C1 C2 1.386(4) .
C2 C3 1.401(4) .
C4 C5 1.370(4) .
C4 C3 1.392(4) .
C3 N2 1.376(4) .
C8 C9 1.386(5) .
C8 N2 1.392(4) .
C8 C7 1.399(5) .
C7 C6 1.403(5) .
C6 N3 1.342(5) .
N3 C10 1.323(5) .
C9 C10 1.378(5) .
C21A O1A 1.247(9) .
C21A O2A 1.299(8) .
C21A C22A 1.520(8) .
C22A C22A 0.865(10) 4_557
C21B O1B 1.232(9) .
C21B O2B 1.294(9) .
C21B C22B 1.527(9) .
C22B C22B 0.865(10) 4_557
