#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:54:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179603 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506764.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_4506764
loop_
_publ_author_name
'Manna, Paulami'
'Tripuramallu, Bharat Kumar'
'Das, Samar K.'
_publ_section_title
;
 Synthesis, Structural Characterization, and Magnetic Properties of a New
 Series of Coordination Polymers: Importance of Steric Hindrance at the
 Coordination Sphere
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4607
_journal_paper_doi               10.1021/cg300800h
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C28 H30 Co N4 O6'
_chemical_formula_sum            'C28 H30 Co N4 O6'
_chemical_formula_weight         577.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.8660(10)
_cell_angle_beta                 104.0020(10)
_cell_angle_gamma                110.6980(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7107(8)
_cell_length_b                   11.0699(8)
_cell_length_c                   13.0452(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1329.72(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13645
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.8185
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+0.3984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                4615
_reflns_number_total             5160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300800h_si_002.cif
_cod_data_source_block           compound-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.31923(3) 1.04133(3) 0.33831(2) 0.03861(11) Uani 1 1 d .
O1 O 0.21308(18) 0.81999(17) 0.26187(15) 0.0552(4) Uani 1 1 d .
O2 O 0.27355(19) 0.89960(19) 0.44077(15) 0.0613(5) Uani 1 1 d .
O3 O 0.5192(2) 1.0310(3) 0.3589(2) 0.0565(5) Uani 1 1 d .
O4 O 0.50949(17) 0.78805(17) 0.39923(14) 0.0538(4) Uani 1 1 d .
O5 O 0.56581(18) 0.76152(17) 0.56564(14) 0.0539(4) Uani 1 1 d .
N1 N 0.12408(18) 1.05983(17) 0.32397(14) 0.0393(4) Uani 1 1 d .
N2 N -0.2147(2) 0.8860(2) 0.35786(19) 0.0527(5) Uani 1 1 d .
N3 N 0.30835(19) 1.05770(18) 0.17843(14) 0.0414(4) Uani 1 1 d .
N4 N 0.5450(3) 1.1892(2) 0.02956(19) 0.0605(6) Uani 1 1 d .
C10 C 0.4983(2) 0.7184(2) 0.46227(19) 0.0409(5) Uani 1 1 d .
C1 C 0.2231(2) 0.8002(3) 0.3540(2) 0.0491(6) Uani 1 1 d .
C24 C 0.0145(2) 0.9670(2) 0.33696(18) 0.0412(5) Uani 1 1 d .
H24 H 0.0196 0.8865 0.3431 0.049 Uiso 1 1 calc R
C22 C -0.1143(3) 1.1027(2) 0.32789(19) 0.0486(5) Uani 1 1 d .
H22 H -0.1937 1.1184 0.3296 0.058 Uiso 1 1 calc R
C23 C -0.1071(2) 0.9838(2) 0.34177(17) 0.0415(5) Uani 1 1 d .
C15 C 0.4245(2) 1.1248(2) 0.15731(18) 0.0422(5) Uani 1 1 d .
H15 H 0.5102 1.1721 0.2166 0.051 Uiso 1 1 calc R
C26 C -0.2255(2) 0.6521(2) 0.32739(19) 0.0446(5) Uani 1 1 d .
C11 C 0.1850(3) 0.9911(3) 0.09436(19) 0.0526(6) Uani 1 1 d .
H11 H 0.1038 0.9425 0.1083 0.063 Uiso 1 1 calc R
C14 C 0.4242(3) 1.1280(2) 0.05097(18) 0.0447(5) Uani 1 1 d .
C8 C 0.2964(2) 0.5186(2) 0.29745(19) 0.0438(5) Uani 1 1 d .
C17 C 0.7135(3) 1.3953(2) 0.1884(2) 0.0495(5) Uani 1 1 d .
C25 C -0.1910(3) 0.7879(2) 0.40774(19) 0.0489(5) Uani 1 1 d .
H25A H -0.2477 0.7724 0.4556 0.059 Uiso 1 1 calc R
H25B H -0.0919 0.8271 0.4548 0.059 Uiso 1 1 calc R
C3 C 0.1832(2) 0.5543(2) 0.2727(2) 0.0488(5) Uani 1 1 d .
C20 C 0.1146(3) 1.1733(2) 0.31155(19) 0.0482(5) Uani 1 1 d .
H20 H 0.1903 1.2389 0.3025 0.058 Uiso 1 1 calc R
C16 C 0.6837(3) 1.2576(3) 0.1128(2) 0.0594(7) Uani 1 1 d .
H16A H 0.7538 1.2694 0.0761 0.071 Uiso 1 1 calc R
H16B H 0.6948 1.2002 0.1581 0.071 Uiso 1 1 calc R
C5 C 0.0992(4) 0.4099(3) 0.0835(3) 0.0876(11) Uani 1 1 d .
H5 H 0.0319 0.3726 0.0120 0.105 Uiso 1 1 calc R
C13 C 0.2931(3) 1.0613(3) -0.03416(19) 0.0548(6) Uani 1 1 d .
H13 H 0.2862 1.0638 -0.1061 0.066 Uiso 1 1 calc R
C9 C 0.4012(3) 0.5674(2) 0.4134(2) 0.0505(6) Uani 1 1 d .
H9A H 0.4601 0.5180 0.4136 0.061 Uiso 1 1 calc R
H9B H 0.3486 0.5430 0.4626 0.061 Uiso 1 1 calc R
C4 C 0.0852(3) 0.4975(3) 0.1656(3) 0.0701(8) Uani 1 1 d .
H4 H 0.0081 0.5195 0.1492 0.084 Uiso 1 1 calc R
C21 C -0.0030(3) 1.1967(3) 0.3117(2) 0.0519(6) Uani 1 1 d .
H21 H -0.0073 1.2758 0.3009 0.062 Uiso 1 1 calc R
C12 C 0.1742(3) 0.9923(3) -0.0125(2) 0.0593(7) Uani 1 1 d .
H12 H 0.0865 0.9464 -0.0696 0.071 Uiso 1 1 calc R
C28 C -0.2039(3) 0.5545(3) 0.3704(2) 0.0543(6) Uani 1 1 d .
H28 H -0.1677 0.5747 0.4473 0.065 Uiso 1 1 calc R
C27 C -0.2779(3) 0.6192(3) 0.2134(2) 0.0621(7) Uani 1 1 d .
H27 H -0.2932 0.6833 0.1822 0.074 Uiso 1 1 calc R
C2 C 0.1675(3) 0.6564(3) 0.3590(2) 0.0588(7) Uani 1 1 d .
H2A H 0.2170 0.6579 0.4324 0.071 Uiso 1 1 calc R
H2B H 0.0676 0.6257 0.3501 0.071 Uiso 1 1 calc R
C18 C 0.7652(3) 1.4281(3) 0.3019(2) 0.0562(6) Uani 1 1 d .
H18 H 0.7796 1.3637 0.3331 0.067 Uiso 1 1 calc R
C6 C 0.2122(4) 0.3770(3) 0.1064(2) 0.0815(10) Uani 1 1 d .
H6 H 0.2228 0.3183 0.0505 0.098 Uiso 1 1 calc R
C7 C 0.3103(3) 0.4314(3) 0.2127(2) 0.0594(6) Uani 1 1 d .
H7 H 0.3873 0.4092 0.2279 0.071 Uiso 1 1 calc R
C19 C 0.6920(3) 1.4923(3) 0.1447(2) 0.0639(7) Uani 1 1 d .
H19 H 0.6566 1.4720 0.0677 0.077 Uiso 1 1 calc R
O6 O 0.4088(5) 0.7611(4) 0.1657(3) 0.1014(10) Uani 1 1 d .
H4N H 0.533(3) 1.189(3) -0.030(2) 0.054(8) Uiso 1 1 d .
H2N H -0.273(3) 0.905(3) 0.368(2) 0.050(8) Uiso 1 1 d .
H3A H 0.569(4) 1.061(4) 0.425(3) 0.097(14) Uiso 1 1 d .
H3B H 0.504(4) 0.963(4) 0.338(3) 0.082(14) Uiso 1 1 d .
H6B H 0.439(5) 0.736(5) 0.199(4) 0.100(18) Uiso 1 1 d .
H6A H 0.324(6) 0.749(6) 0.154(4) 0.16(2) Uiso 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'
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'
H H 0.0000 0.0000 '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
O5 Co1 N3 100.88(7) 2_676 .
O5 Co1 N1 91.56(7) 2_676 .
N3 Co1 N1 91.93(7) . .
O5 Co1 O3 86.00(9) 2_676 .
N3 Co1 O3 89.28(8) . .
N1 Co1 O3 177.44(9) . .
O5 Co1 O1 169.30(7) 2_676 .
N3 Co1 O1 88.45(7) . .
N1 Co1 O1 93.37(6) . .
O3 Co1 O1 88.91(8) . .
O5 Co1 O2 112.33(7) 2_676 .
N3 Co1 O2 146.47(7) . .
N1 Co1 O2 91.60(6) . .
O3 Co1 O2 88.63(7) . .
O1 Co1 O2 58.06(7) . .
C1 O1 Co1 92.91(15) . .
C1 O2 Co1 89.29(15) . .
Co1 O3 H3A 111(3) . .
Co1 O3 H3B 106(3) . .
H3A O3 H3B 109(4) . .
C10 O5 Co1 126.31(15) . 2_676
C24 N1 C20 117.99(19) . .
C24 N1 Co1 122.25(14) . .
C20 N1 Co1 119.48(15) . .
C23 N2 C25 121.7(2) . .
C23 N2 H2N 116(2) . .
C25 N2 H2N 115(2) . .
C11 N3 C15 118.69(19) . .
C11 N3 Co1 119.67(15) . .
C15 N3 Co1 121.43(14) . .
C14 N4 C16 123.9(2) . .
C14 N4 H4N 114(2) . .
C16 N4 H4N 122(2) . .
O4 C10 O5 125.3(2) . .
O4 C10 C9 118.9(2) . .
O5 C10 C9 115.78(19) . .
O2 C1 O1 119.6(2) . .
O2 C1 C2 120.4(2) . .
O1 C1 C2 120.0(2) . .
N1 C24 C23 123.7(2) . .
N1 C24 H24 118.2 . .
C23 C24 H24 118.2 . .
C21 C22 C23 119.3(2) . .
C21 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
N2 C23 C22 122.1(2) . .
N2 C23 C24 120.9(2) . .
C22 C23 C24 117.0(2) . .
N3 C15 C14 123.4(2) . .
N3 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
C27 C26 C28 117.8(2) . .
C27 C26 C25 123.9(2) . .
C28 C26 C25 118.3(2) . .
N3 C11 C12 121.8(2) . .
N3 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
N4 C14 C13 120.9(2) . .
N4 C14 C15 122.7(2) . .
C13 C14 C15 116.4(2) . .
C7 C8 C3 118.8(2) . .
C7 C8 C9 118.8(2) . .
C3 C8 C9 122.4(2) . .
C18 C17 C19 118.1(2) . .
C18 C17 C16 121.1(2) . .
C19 C17 C16 120.8(2) . .
N2 C25 C26 115.7(2) . .
N2 C25 H25A 108.4 . .
C26 C25 H25A 108.4 . .
N2 C25 H25B 108.4 . .
C26 C25 H25B 108.4 . .
H25A C25 H25B 107.4 . .
C4 C3 C8 119.0(3) . .
C4 C3 C2 119.4(2) . .
C8 C3 C2 121.5(2) . .
N1 C20 C21 122.4(2) . .
N1 C20 H20 118.8 . .
C21 C20 H20 118.8 . .
N4 C16 C17 114.1(2) . .
N4 C16 H16A 108.7 . .
C17 C16 H16A 108.7 . .
N4 C16 H16B 108.7 . .
C17 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C4 C5 C6 119.9(3) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C12 C13 C14 120.1(2) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C8 C9 C10 116.89(19) . .
C8 C9 H9A 108.1 . .
C10 C9 H9A 108.1 . .
C8 C9 H9B 108.1 . .
C10 C9 H9B 108.1 . .
H9A C9 H9B 107.3 . .
C5 C4 C3 121.4(3) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C22 C21 C20 119.7(2) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C13 C12 C11 119.6(2) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C18 C28 C26 121.3(2) 1_445 .
C18 C28 H28 119.4 1_445 .
C26 C28 H28 119.4 . .
C26 C27 C19 120.8(2) . 1_445
C26 C27 H27 119.6 . .
C19 C27 H27 119.6 1_445 .
C3 C2 C1 115.0(2) . .
C3 C2 H2A 108.5 . .
C1 C2 H2A 108.5 . .
C3 C2 H2B 108.5 . .
C1 C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
C17 C18 C28 121.0(2) . 1_665
C17 C18 H18 119.5 . .
C28 C18 H18 119.5 1_665 .
C5 C6 C7 119.7(3) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C8 121.2(3) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C17 C19 C27 121.0(2) . 1_665
C17 C19 H19 119.5 . .
C27 C19 H19 119.5 1_665 .
H6B O6 H6A 122(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.0195(16) 2_676
Co1 N3 2.1093(17) .
Co1 N1 2.1389(17) .
Co1 O3 2.1397(19) .
Co1 O1 2.1836(17) .
Co1 O2 2.2636(19) .
O1 C1 1.251(3) .
O2 C1 1.248(3) .
O3 H3A 0.82(4) .
O3 H3B 0.69(4) .
O4 C10 1.236(3) .
O5 C10 1.260(3) .
O5 Co1 2.0194(16) 2_676
N1 C24 1.333(3) .
N1 C20 1.335(3) .
N2 C23 1.368(3) .
N2 C25 1.439(3) .
N2 H2N 0.76(3) .
N3 C11 1.330(3) .
N3 C15 1.331(3) .
N4 C14 1.358(3) .
N4 C16 1.430(4) .
N4 H4N 0.75(3) .
C10 C9 1.515(3) .
C1 C2 1.511(3) .
C24 C23 1.394(3) .
C24 H24 0.9300 .
C22 C21 1.372(4) .
C22 C23 1.391(3) .
C22 H22 0.9300 .
C15 C14 1.394(3) .
C15 H15 0.9300 .
C26 C27 1.374(3) .
C26 C28 1.378(3) .
C26 C25 1.505(3) .
C11 C12 1.373(3) .
C11 H11 0.9300 .
C14 C13 1.388(3) .
C8 C7 1.386(3) .
C8 C3 1.390(3) .
C8 C9 1.501(3) .
C17 C18 1.367(3) .
C17 C19 1.377(4) .
C17 C16 1.511(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C3 C4 1.383(4) .
C3 C2 1.508(4) .
C20 C21 1.373(3) .
C20 H20 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C5 C4 1.366(5) .
C5 C6 1.367(5) .
C5 H5 0.9300 .
C13 C12 1.364(4) .
C13 H13 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C4 H4 0.9300 .
C21 H21 0.9300 .
C12 H12 0.9300 .
C28 C18 1.371(3) 1_445
C28 H28 0.9300 .
C27 C19 1.380(4) 1_445
C27 H27 0.9300 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C18 C28 1.371(4) 1_665
C18 H18 0.9300 .
C6 C7 1.376(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C19 C27 1.379(4) 1_665
C19 H19 0.9300 .
O6 H6B 0.64(4) .
O6 H6A 0.84(5) .
