#------------------------------------------------------------------------------
#$Date: 2021-04-21 11:36:04 +0200 (Wed 21 de Apr de 2021) $
#$Revision: 264369 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/19/1561962.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_1561962
loop_
_publ_author_name
'Lin, Hong-Yan'
'Lu, Huizhe'
'Le, Mao'
'Luan, Jian'
'Wang, Xiu-Li'
'Liu, Guocheng'
'Zhang, Juwen'
_publ_section_title
;
 Effect of three bis-pyridyl-bis-amide ligands with various spacers on the
 structural diversity of new multifunctional cobalt(II) coordination
 polymers
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              66
_journal_page_last               73
_journal_paper_doi               10.1016/j.jssc.2015.02.002
_journal_volume                  226
_journal_year                    2015
_chemical_formula_sum            'C28 H24 Co N4 O7'
_chemical_formula_weight         587.44
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 97.7210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3517(6)
_cell_length_b                   13.3887(7)
_cell_length_c                   16.9501(9)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.81
_cell_volume                     2552.8(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12716
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.8502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0588P)²+2.2977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                3932
_reflns_number_total             4487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-226-66.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561962
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.61571(2) 0.13907(2) 0.968589(18) 0.02025(12) Uani 1 1 d . . .
O1 O 0.43517(14) 0.15188(12) 0.96970(11) 0.0304(4) Uani 1 1 d . . .
N1 N 0.59017(17) 0.12748(15) 0.83826(12) 0.0273(4) Uani 1 1 d . . .
C1 C 0.5385(2) 0.1992(2) 0.79079(16) 0.0357(6) Uani 1 1 d . . .
H1A H 0.5089 0.2551 0.8141 0.043 Uiso 1 1 calc R . .
O1W O 0.60742(14) 0.30047(13) 0.97088(10) 0.0311(4) Uani 1 1 d . . .
H1WA H 0.5876 0.3547 0.9916 0.037 Uiso 1 1 d R . .
H1WB H 0.6478 0.3153 0.9338 0.037 Uiso 1 1 d R . .
O2 O 0.37813(13) 0.01574(12) 1.02995(9) 0.0254(4) Uani 1 1 d . . .
N2 N 1.33186(18) -0.13782(15) 0.90217(12) 0.0281(5) Uani 1 1 d . . .
C2 C 0.5268(3) 0.1942(2) 0.70876(17) 0.0411(7) Uani 1 1 d . . .
H2A H 0.4913 0.2462 0.6779 0.049 Uiso 1 1 calc R . .
O3 O -0.17020(15) 0.31333(13) 0.94072(12) 0.0386(5) Uani 1 1 d . . .
N3 N 0.7567(2) -0.10578(18) 0.71106(14) 0.0405(6) Uani 1 1 d . . .
C3 C 0.5684(2) 0.1113(2) 0.67335(16) 0.0382(6) Uani 1 1 d . . .
H3A H 0.5606 0.1059 0.6182 0.046 Uiso 1 1 calc R . .
O4 O -0.20637(14) 0.15234(12) 0.96130(11) 0.0280(4) Uani 1 1 d . . .
C4 C 0.6223(2) 0.03580(19) 0.72145(15) 0.0296(5) Uani 1 1 d . . .
N4 N 0.9666(2) -0.2080(2) 0.77166(19) 0.0573(8) Uani 1 1 d . . .
O5 O 0.57690(18) -0.10032(17) 0.63541(13) 0.0504(5) Uani 1 1 d . . .
C5 C 0.6322(2) 0.04816(19) 0.80299(15) 0.0293(5) Uani 1 1 d . . .
H5A H 0.6704 -0.0015 0.8352 0.035 Uiso 1 1 calc R . .
O6 O 1.0896(2) -0.32751(17) 0.74074(19) 0.0772(9) Uani 1 1 d . . .
C6 C 0.6522(2) -0.0614(2) 0.68516(15) 0.0333(6) Uani 1 1 d . . .
C7 C 0.8644(3) -0.0511(2) 0.7448(2) 0.0497(8) Uani 1 1 d . . .
H7A H 0.9102 -0.0337 0.7025 0.060 Uiso 1 1 calc R . .
H7B H 0.8416 0.0104 0.7689 0.060 Uiso 1 1 calc R . .
C8 C 0.9386(3) -0.1109(3) 0.8051(2) 0.0551(9) Uani 1 1 d . . .
H8A H 1.0117 -0.0753 0.8230 0.066 Uiso 1 1 calc R . .
H8B H 0.8967 -0.1213 0.8507 0.066 Uiso 1 1 calc R . .
C9 C 0.7847(3) -0.2041(2) 0.6793(2) 0.0501(8) Uani 1 1 d . . .
H9A H 0.8273 -0.1952 0.6339 0.060 Uiso 1 1 calc R . .
H9B H 0.7115 -0.2396 0.6614 0.060 Uiso 1 1 calc R . .
C10 C 0.8583(3) -0.2637(2) 0.7414(2) 0.0585(9) Uani 1 1 d . . .
H10A H 0.8131 -0.2777 0.7848 0.070 Uiso 1 1 calc R . .
H10B H 0.8796 -0.3268 0.7190 0.070 Uiso 1 1 calc R . .
C11 C 1.0751(2) -0.2449(2) 0.76602(17) 0.0402(7) Uani 1 1 d . . .
C12 C 1.1803(2) -0.1800(2) 0.79495(16) 0.0333(6) Uani 1 1 d . . .
C13 C 1.2248(3) -0.1090(2) 0.74677(18) 0.0490(8) Uani 1 1 d . . .
H13A H 1.1897 -0.0995 0.6945 0.059 Uiso 1 1 calc R . .
C14 C 1.3217(3) -0.0532(2) 0.77793(18) 0.0483(8) Uani 1 1 d . . .
H14A H 1.3532 -0.0055 0.7468 0.058 Uiso 1 1 calc R . .
C15 C 1.3718(2) -0.0686(2) 0.85532(15) 0.0337(6) Uani 1 1 d . . .
H15A H 1.4361 -0.0293 0.8761 0.040 Uiso 1 1 calc R . .
C16 C 1.2389(2) -0.19344(19) 0.87089(15) 0.0292(5) Uani 1 1 d . . .
H16A H 1.2126 -0.2438 0.9021 0.035 Uiso 1 1 calc R . .
C17 C 0.35913(19) 0.09913(17) 0.99753(13) 0.0207(5) Uani 1 1 d . . .
C18 C 0.23365(19) 0.13842(16) 0.99062(13) 0.0206(5) Uani 1 1 d . . .
C19 C 0.1440(2) 0.07438(18) 0.96139(15) 0.0265(5) Uani 1 1 d . . .
H19A H 0.1623 0.0091 0.9488 0.032 Uiso 1 1 calc R . .
C20 C 0.0253(2) 0.10597(18) 0.95031(15) 0.0266(5) Uani 1 1 d . . .
H20A H -0.0335 0.0617 0.9287 0.032 Uiso 1 1 calc R . .
C21 C -0.00670(19) 0.20009(17) 0.97039(14) 0.0221(5) Uani 1 1 d . . .
C22 C -0.13774(19) 0.22574(17) 0.95564(14) 0.0233(5) Uani 1 1 d . . .
C23 C 0.08321(19) 0.26865(17) 1.00437(13) 0.0226(5) Uani 1 1 d . . .
C24 C 0.0576(2) 0.36605(19) 1.03038(17) 0.0348(6) Uani 1 1 d . . .
H24A H -0.0212 0.3863 1.0279 0.042 Uiso 1 1 calc R . .
C25 C 0.1457(3) 0.4304(2) 1.05883(19) 0.0460(8) Uani 1 1 d . . .
H25A H 0.1266 0.4940 1.0751 0.055 Uiso 1 1 calc R . .
C26 C 0.2654(2) 0.4018(2) 1.06389(19) 0.0435(7) Uani 1 1 d . . .
H26A H 0.3251 0.4470 1.0823 0.052 Uiso 1 1 calc R . .
C28 C 0.20560(19) 0.23779(17) 1.01240(13) 0.0212(5) Uani 1 1 d . . .
C37 C 0.2944(2) 0.30807(19) 1.04202(15) 0.0315(6) Uani 1 1 d . . .
H37A H 0.3740 0.2897 1.0466 0.038 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'
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
O4 Co1 O1 169.82(7) 1_655 .
O4 Co1 O2 93.18(6) 1_655 3_657
O1 Co1 O2 96.61(6) . 3_657
O4 Co1 O1W 87.71(6) 1_655 .
O1 Co1 O1W 82.58(6) . .
O2 Co1 O1W 178.13(7) 3_657 .
O4 Co1 N2 85.60(7) 1_655 3_757
O1 Co1 N2 97.38(7) . 3_757
O2 Co1 N2 88.64(7) 3_657 3_757
O1W Co1 N2 89.79(7) . 3_757
O4 Co1 N1 86.75(7) 1_655 .
O1 Co1 N1 91.03(7) . .
O2 Co1 N1 86.62(7) 3_657 .
O1W Co1 N1 95.08(7) . .
N2 Co1 N1 170.77(8) 3_757 .
C17 O1 Co1 133.79(15) . .
C1 N1 C5 117.1(2) . .
C1 N1 Co1 122.90(18) . .
C5 N1 Co1 119.94(16) . .
N1 C1 C2 123.1(3) . .
C17 O2 Co1 154.32(15) . 3_657
C15 N2 C16 117.5(2) . .
C15 N2 Co1 122.01(17) . 3_757
C16 N2 Co1 118.98(17) . 3_757
C3 C2 C1 119.1(3) . .
C6 N3 C9 119.9(2) . .
C6 N3 C7 123.8(2) . .
C9 N3 C7 112.2(2) . .
C2 C3 C4 118.8(2) . .
C22 O4 Co1 133.95(15) . 1_455
C5 C4 C3 118.1(2) . .
C5 C4 C6 121.5(2) . .
C3 C4 C6 119.8(2) . .
C11 N4 C8 127.0(2) . .
C11 N4 C10 121.4(3) . .
C8 N4 C10 111.6(2) . .
N1 C5 C4 123.8(2) . .
O5 C6 N3 122.4(3) . .
O5 C6 C4 118.3(2) . .
N3 C6 C4 119.2(2) . .
C8 C7 N3 111.5(3) . .
N4 C8 C7 110.4(3) . .
N3 C9 C10 110.4(3) . .
N4 C10 C9 109.9(3) . .
O6 C11 N4 122.2(3) . .
O6 C11 C12 120.3(3) . .
N4 C11 C12 117.4(2) . .
C16 C12 C13 118.0(2) . .
C16 C12 C11 119.4(3) . .
C13 C12 C11 122.5(2) . .
C14 C13 C12 118.7(3) . .
C15 C14 C13 119.5(3) . .
N2 C15 C14 122.7(3) . .
N2 C16 C12 123.5(2) . .
O2 C17 O1 125.5(2) . .
O2 C17 C18 116.80(19) . .
O1 C17 C18 117.68(19) . .
C19 C18 C28 119.7(2) . .
C19 C18 C17 117.2(2) . .
C28 C18 C17 123.1(2) . .
C18 C19 C20 120.9(2) . .
C21 C20 C19 121.8(2) . .
C20 C21 C23 119.4(2) . .
C20 C21 C22 117.1(2) . .
C23 C21 C22 123.4(2) . .
O3 C22 O4 125.3(2) . .
O3 C22 C21 120.3(2) . .
O4 C22 C21 114.35(19) . .
C24 C23 C21 123.2(2) . .
C24 C23 C28 118.1(2) . .
C21 C23 C28 118.7(2) . .
C25 C24 C23 121.4(2) . .
C24 C25 C26 120.6(2) . .
C37 C26 C25 120.2(2) . .
C37 C28 C18 122.4(2) . .
C37 C28 C23 118.3(2) . .
C18 C28 C23 119.3(2) . .
C26 C37 C28 121.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.0477(16) 1_655
Co1 O1 2.0591(16) .
Co1 O2 2.0740(16) 3_657
Co1 O1W 2.1635(17) .
Co1 N2 2.192(2) 3_757
Co1 N1 2.195(2) .
O1 C17 1.255(3) .
N1 C1 1.337(3) .
N1 C5 1.338(3) .
C1 C2 1.380(4) .
O2 C17 1.250(3) .
O2 Co1 2.0739(16) 3_657
N2 C15 1.339(3) .
N2 C16 1.341(3) .
N2 Co1 2.192(2) 3_757
C2 C3 1.375(4) .
O3 C22 1.245(3) .
N3 C6 1.347(4) .
N3 C9 1.473(4) .
N3 C7 1.473(3) .
C3 C4 1.388(4) .
O4 C22 1.266(3) .
O4 Co1 2.0477(16) 1_455
C4 C5 1.381(4) .
C4 C6 1.497(4) .
N4 C11 1.342(4) .
N4 C8 1.470(4) .
N4 C10 1.470(4) .
O5 C6 1.233(3) .
O6 C11 1.205(3) .
C7 C8 1.470(5) .
C9 C10 1.485(5) .
C11 C12 1.505(4) .
C12 C16 1.379(4) .
C12 C13 1.391(4) .
C13 C14 1.375(4) .
C14 C15 1.373(4) .
C17 C18 1.508(3) .
C18 C19 1.371(3) .
C18 C28 1.428(3) .
C19 C20 1.401(3) .
C20 C21 1.367(3) .
C21 C23 1.435(3) .
C21 C22 1.514(3) .
C23 C24 1.419(3) .
C23 C28 1.438(3) .
C24 C25 1.359(4) .
C25 C26 1.403(4) .
C26 C37 1.361(4) .
C28 C37 1.421(3) .
