#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:54:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179603 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506763.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_4506763
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         'C19 H17 Co N2 O4'
_chemical_formula_sum            'C19 H17 Co N2 O4'
_chemical_formula_weight         396.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.783(2)
_cell_length_b                   9.897(2)
_cell_length_c                   15.585(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1655.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16109
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+1.1229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                3044
_reflns_number_total             3236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300800h_si_002.cif
_cod_data_source_block           compound-5
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4506763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.12881(2) 1.01106(2) 1.030358(14) 0.01529(9) Uani 1 1 d .
O1 O 0.20547(12) 1.12856(13) 0.94195(8) 0.0220(3) Uani 1 1 d .
O4 O 0.13084(11) 0.84831(12) 0.94895(7) 0.0169(3) Uani 1 1 d .
O3 O 0.07021(11) 1.16589(12) 1.10042(8) 0.0183(3) Uani 1 1 d .
O2 O 0.00386(12) 1.10647(13) 0.90530(8) 0.0219(3) Uani 1 1 d .
N1 N 0.28196(13) 0.95157(15) 1.11285(9) 0.0161(3) Uani 1 1 d .
C1 C 0.27566(18) 0.98278(18) 1.19676(12) 0.0203(4) Uani 1 1 d .
H1 H 0.2030 1.0226 1.2125 0.024 Uiso 1 1 calc R
N2 N 0.39162(14) 0.86436(15) 1.00483(10) 0.0181(3) Uani 1 1 d .
C2 C 0.38696(16) 0.89266(17) 1.08946(11) 0.0170(4) Uani 1 1 d .
C3 C 0.10995(17) 1.14570(17) 0.88959(11) 0.0181(4) Uani 1 1 d .
C4 C 0.12610(16) 1.09162(18) 0.73766(11) 0.0171(4) Uani 1 1 d .
C5 C 0.47763(18) 0.8975(2) 1.23581(12) 0.0251(4) Uani 1 1 d .
H5 H 0.5433 0.8792 1.2772 0.030 Uiso 1 1 calc R
C6 C 0.13930(18) 0.87509(19) 0.62445(12) 0.0240(4) Uani 1 1 d .
H6 H 0.1439 0.8040 0.5859 0.029 Uiso 1 1 calc R
C7 C 0.04244(18) 0.96721(19) 0.61373(12) 0.0212(4) Uani 1 1 d .
H7 H -0.0190 0.9555 0.5683 0.025 Uiso 1 1 calc R
C8 C 0.37026(18) 0.9590(2) 1.25976(12) 0.0250(4) Uani 1 1 d .
H8 H 0.3629 0.9833 1.3167 0.030 Uiso 1 1 calc R
C9 C 0.12602(17) 1.20578(18) 0.80236(11) 0.0195(4) Uani 1 1 d .
H9A H 0.2039 1.2552 0.8043 0.023 Uiso 1 1 calc R
H9B H 0.0584 1.2679 0.7858 0.023 Uiso 1 1 calc R
C10 C 0.49603(16) 0.64076(19) 0.98769(11) 0.0172(4) Uani 1 1 d .
C11 C 0.49294(16) 0.79215(18) 0.97092(12) 0.0196(4) Uani 1 1 d .
H11A H 0.5709 0.8308 0.9957 0.023 Uiso 1 1 calc R
H11B H 0.4881 0.8068 0.9092 0.023 Uiso 1 1 calc R
C12 C 0.22083(18) 0.99620(18) 0.74935(12) 0.0200(4) Uani 1 1 d .
H12 H 0.2801 1.0043 0.7964 0.024 Uiso 1 1 calc R
C13 C 0.48703(17) 0.86360(19) 1.15130(12) 0.0219(4) Uani 1 1 d .
H13 H 0.5586 0.8220 1.1351 0.026 Uiso 1 1 calc R
C14 C 0.60602(17) 0.56925(19) 0.98285(11) 0.0201(4) Uani 1 1 d .
H14 H 0.6780 0.6150 0.9715 0.024 Uiso 1 1 calc R
C15 C 0.39047(16) 0.56957(19) 1.00520(11) 0.0195(4) Uani 1 1 d .
H15 H 0.3161 0.6158 1.0090 0.023 Uiso 1 1 calc R
C16 C 0.03435(16) 1.07662(18) 0.66887(11) 0.0180(4) Uani 1 1 d .
C17 C 0.22909(18) 0.88997(19) 0.69306(12) 0.0236(4) Uani 1 1 d .
H17 H 0.2946 0.8288 0.7012 0.028 Uiso 1 1 calc R
C18 C -0.04104(16) 1.20519(18) 1.09640(11) 0.0168(4) Uani 1 1 d .
C19 C -0.07184(16) 1.17424(19) 0.65074(12) 0.0205(4) Uani 1 1 d .
H19A H -0.0973 1.2068 0.7051 0.025 Uiso 1 1 calc R
H19B H -0.1420 1.1264 0.6213 0.025 Uiso 1 1 calc R
H1N H 0.328(2) 0.867(2) 0.9761(14) 0.019(5) 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'
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
O3 Co1 O1 95.74(5) . .
O3 Co1 O4 162.38(5) . .
O1 Co1 O4 90.08(5) . .
O3 Co1 N1 98.69(6) . .
O1 Co1 N1 103.34(6) . .
O4 Co1 N1 96.10(6) . .
O3 Co1 O2 84.45(5) . 3_577
O1 Co1 O2 161.66(5) . 3_577
O4 Co1 O2 84.85(5) . 3_577
N1 Co1 O2 94.73(6) . 3_577
O3 Co1 Co1 83.89(4) . 3_577
O1 Co1 Co1 105.25(4) . 3_577
O4 Co1 Co1 78.54(4) . 3_577
N1 Co1 Co1 150.88(4) . 3_577
O2 Co1 Co1 56.46(4) 3_577 3_577
C3 O1 Co1 98.95(11) . .
C18 O4 Co1 128.63(11) 3_577 .
C18 O3 Co1 123.62(11) . .
C3 O2 Co1 155.89(12) . 3_577
C1 N1 C2 118.55(15) . .
C1 N1 Co1 115.11(12) . .
C2 N1 Co1 126.23(12) . .
N1 C1 C8 123.61(18) . .
C2 N2 C11 123.79(15) . .
N1 C2 N2 117.36(16) . .
N1 C2 C13 120.70(16) . .
N2 C2 C13 121.93(16) . .
O2 C3 O1 122.38(16) . .
O2 C3 C9 118.81(16) . .
O1 C3 C9 118.64(16) . .
C12 C4 C16 119.15(17) . .
C12 C4 C9 117.74(16) . .
C16 C4 C9 123.08(16) . .
C13 C5 C8 120.21(17) . .
C17 C6 C7 119.29(17) . .
C6 C7 C16 121.90(18) . .
C1 C8 C5 117.80(18) . .
C3 C9 C4 108.25(14) . .
C15 C10 C14 118.18(18) . .
C15 C10 C11 121.94(16) . .
C14 C10 C11 119.85(16) . .
N2 C11 C10 115.42(15) . .
C17 C12 C4 121.68(18) . .
C5 C13 C2 119.12(17) . .
C15 C14 C10 120.69(17) 3_667 .
C14 C15 C10 121.14(16) 3_667 .
C7 C16 C4 118.45(17) . .
C7 C16 C19 118.34(16) . .
C4 C16 C19 123.21(17) . .
C12 C17 C6 119.47(18) . .
O3 C18 O4 125.27(16) . 3_577
O3 C18 C19 118.22(15) . 4_586
O4 C18 C19 116.51(15) 3_577 4_586
C16 C19 C18 114.02(15) . 4_585
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.0171(12) .
Co1 O1 2.0364(14) .
Co1 O4 2.0518(12) .
Co1 N1 2.0809(16) .
Co1 O2 2.1617(13) 3_577
Co1 Co1 2.8581(8) 3_577
O1 C3 1.264(2) .
O4 C18 1.261(2) 3_577
O3 C18 1.257(2) .
O2 C3 1.254(2) .
O2 Co1 2.1616(13) 3_577
N1 C1 1.352(2) .
N1 C2 1.353(2) .
C1 C8 1.369(3) .
N2 C2 1.354(2) .
N2 C11 1.446(2) .
C2 C13 1.408(2) .
C3 C9 1.508(2) .
C4 C12 1.391(3) .
C4 C16 1.397(3) .
C4 C9 1.514(2) .
C5 C13 1.372(3) .
C5 C8 1.390(3) .
C6 C17 1.382(3) .
C6 C7 1.385(3) .
C7 C16 1.390(3) .
C10 C15 1.387(3) .
C10 C14 1.389(2) .
C10 C11 1.521(3) .
C12 C17 1.377(3) .
C14 C15 1.387(3) 3_667
C15 C14 1.387(3) 3_667
C16 C19 1.505(2) .
C18 O4 1.261(2) 3_577
C18 C19 1.518(2) 4_586
C19 C18 1.518(2) 4_585
