#------------------------------------------------------------------------------
#$Date: 2017-09-27 16:12:17 +0300 (Wed, 27 Sep 2017) $
#$Revision: 201370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/79/7207978.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_7207978
loop_
_publ_author_name
'Wang, Xiu-Li'
'Hou, Li-Li'
'Zhang, Ju-Wen'
'Zhang, Jin-Xia'
'Liu, Guo-Cheng'
'Yang, Song'
_publ_section_title
;
 Assembly and properties of coordination polymers modulated by substituted
 1,3-benzenedicarboxylates
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3936
_journal_paper_doi               10.1039/c2ce06734j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C26 H24 Co N4 O5'
_chemical_formula_sum            'C26 H24 Co N4 O5'
_chemical_formula_weight         531.42
_chemical_name_systematic        ?
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 116.5170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3568(8)
_cell_length_b                   15.2796(14)
_cell_length_c                   9.5459(9)
_cell_measurement_reflns_used    2998
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.288
_cell_measurement_theta_min      2.3844
_cell_volume                     1221.19(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7736
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
_exptl_crystal_F_000             546.9
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0301
_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)+(0.0422P)²+0.2646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                1940
_reflns_number_total             2229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06734j.txt
_cod_data_source_block           hll-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21/m'
_cod_database_code               7207978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_group
Co1 Co 0.90904(4) 0.2500 0.01846(4) 0.03705(14) Uani 1 2 d S .
O1 O 0.8123(2) 0.2500 0.1612(2) 0.0506(5) Uani 1 2 d S .
O2 O 0.5611(3) 0.2500 -0.0128(2) 0.0875(10) Uani 1 2 d S .
O3 O 0.7596(3) 0.2500 0.7990(2) 0.0589(6) Uani 1 2 d S .
O4 O 0.9558(3) 0.2500 0.7300(2) 0.0660(7) Uani 1 2 d S .
N1 N 1.04635(19) 0.14115(11) 0.07499(18) 0.0422(4) Uani 1 1 d . .
N3 N 1.20181(19) 0.03664(11) 0.0561(2) 0.0466(4) Uani 1 1 d . .
C1 C 1.1049(2) 0.10393(14) -0.0132(2) 0.0451(5) Uani 1 1 d . .
H1 H 1.0809 0.1228 -0.1140 0.054 Uiso 1 1 calc R .
C2 C 1.1117(2) 0.09357(13) 0.2154(2) 0.0425(5) Uani 1 1 d . .
C3 C 1.0932(3) 0.10334(15) 0.3504(3) 0.0546(6) Uani 1 1 d . .
H3 H 1.0277 0.1466 0.3594 0.066 Uiso 1 1 calc R .
C4 C 1.1762(3) 0.04596(18) 0.4709(3) 0.0712(7) Uani 1 1 d . .
H4 H 1.1668 0.0509 0.5636 0.085 Uiso 1 1 calc R .
C5 C 1.2743(3) -0.01935(18) 0.4582(3) 0.0736(8) Uani 1 1 d . .
H5 H 1.3276 -0.0570 0.5421 0.088 Uiso 1 1 calc R .
C6 C 1.2938(3) -0.02938(15) 0.3259(3) 0.0618(6) Uani 1 1 d . .
H6 H 1.3595 -0.0727 0.3177 0.074 Uiso 1 1 calc R .
C7 C 1.2106(2) 0.02831(13) 0.2043(2) 0.0456(5) Uani 1 1 d . .
C8 C 1.2921(3) -0.01377(16) -0.0090(3) 0.0579(6) Uani 1 1 d . .
H8A H 1.2328 -0.0150 -0.1222 0.069 Uiso 1 1 calc R .
H8B H 1.3038 -0.0736 0.0286 0.069 Uiso 1 1 calc R .
C9 C 1.4547(3) 0.02480(15) 0.0364(3) 0.0553(6) Uani 1 1 d . .
H9A H 1.5156 0.0237 0.1494 0.066 Uiso 1 1 calc R .
H9B H 1.4431 0.0854 0.0029 0.066 Uiso 1 1 calc R .
C19 C 0.6634(3) 0.2500 0.1221(3) 0.0373(6) Uani 1 2 d S .
C20 C 0.6178(3) 0.2500 0.2539(3) 0.0327(6) Uani 1 2 d S .
C21 C 0.7321(3) 0.2500 0.4091(3) 0.0336(6) Uani 1 2 d S .
H21 H 0.8398 0.2500 0.4325 0.040 Uiso 1 2 calc SR .
C22 C 0.6880(3) 0.2500 0.5299(3) 0.0358(6) Uani 1 2 d S .
C23 C 0.5270(3) 0.2500 0.4946(3) 0.0397(6) Uani 1 2 d S .
H23 H 0.4963 0.2500 0.5748 0.048 Uiso 1 2 calc SR .
C24 C 0.4126(3) 0.2500 0.3406(3) 0.0427(7) Uani 1 2 d S .
H24 H 0.3049 0.2500 0.3173 0.051 Uiso 1 2 calc SR .
C25 C 0.4570(3) 0.2500 0.2212(3) 0.0403(6) Uani 1 2 d S .
H25 H 0.3789 0.2500 0.1177 0.048 Uiso 1 2 calc SR .
C26 C 0.8123(4) 0.2500 0.6967(3) 0.0472(7) Uani 1 2 d S .
O1W O 0.2616(6) 0.2016(4) 0.7466(7) 0.141(2) Uani 0.50 1 d P 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'
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
O3 Co1 O1 114.98(9) 1_554 .
O3 Co1 N1 110.83(5) 1_554 4_565
O1 Co1 N1 104.60(6) . 4_565
O3 Co1 N1 110.83(5) 1_554 .
O1 Co1 N1 104.60(6) . .
N1 Co1 N1 110.67(9) 4_565 .
C19 O1 Co1 125.90(18) . .
C26 O3 Co1 119.3(2) . 1_556
C1 N1 C2 104.94(17) . .
C1 N1 Co1 125.37(14) . .
C2 N1 Co1 129.47(13) . .
C1 N3 C7 107.12(16) . .
C1 N3 C8 125.85(19) . .
C7 N3 C8 126.84(19) . .
N1 C1 N3 113.51(18) . .
N1 C1 H1 123.2 . .
N3 C1 H1 123.2 . .
C3 C2 C7 120.7(2) . .
C3 C2 N1 130.66(19) . .
C7 C2 N1 108.61(18) . .
C4 C3 C2 116.8(2) . .
C4 C3 H3 121.6 . .
C2 C3 H3 121.6 . .
C3 C4 C5 122.0(2) . .
C3 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C6 C5 C4 121.7(2) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C7 116.6(2) . .
C5 C6 H6 121.7 . .
C7 C6 H6 121.7 . .
N3 C7 C6 131.9(2) . .
N3 C7 C2 105.82(18) . .
C6 C7 C2 122.2(2) . .
N3 C8 C9 111.81(17) . .
N3 C8 H8A 109.3 . .
C9 C8 H8A 109.3 . .
N3 C8 H8B 109.3 . .
C9 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
C8 C9 C9 111.9(2) . 3_855
C8 C9 H9A 109.2 . .
C9 C9 H9A 109.2 3_855 .
C8 C9 H9B 109.2 . .
C9 C9 H9B 109.2 3_855 .
H9A C9 H9B 107.9 . .
O2 C19 O1 123.6(3) . .
O2 C19 C20 120.3(3) . .
O1 C19 C20 116.1(2) . .
C21 C20 C25 118.7(2) . .
C21 C20 C19 121.6(2) . .
C25 C20 C19 119.7(2) . .
C20 C21 C22 120.9(2) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C21 C22 C23 119.4(2) . .
C21 C22 C26 120.4(2) . .
C23 C22 C26 120.2(2) . .
C24 C23 C22 120.0(2) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C25 C24 C23 120.4(3) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C20 120.6(2) . .
C24 C25 H25 119.7 . .
C20 C25 H25 119.7 . .
O4 C26 O3 123.5(3) . .
O4 C26 C22 121.0(3) . .
O3 C26 C22 115.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.931(2) 1_554
Co1 O1 1.9433(19) .
Co1 N1 2.0221(16) 4_565
Co1 N1 2.0221(16) .
O1 C19 1.271(3) .
O2 C19 1.214(3) .
O3 C26 1.276(4) .
O3 Co1 1.931(2) 1_556
O4 C26 1.233(4) .
N1 C1 1.321(2) .
N1 C2 1.402(2) .
N3 C1 1.335(3) .
N3 C7 1.386(3) .
N3 C8 1.470(3) .
C1 H1 0.9300 .
C2 C3 1.384(3) .
C2 C7 1.396(3) .
C3 C4 1.378(3) .
C3 H3 0.9300 .
C4 C5 1.397(4) .
C4 H4 0.9300 .
C5 C6 1.362(4) .
C5 H5 0.9300 .
C6 C7 1.387(3) .
C6 H6 0.9300 .
C8 C9 1.504(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C9 1.517(4) 3_855
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C19 C20 1.499(4) .
C20 C21 1.387(3) .
C20 C25 1.394(4) .
C21 C22 1.387(4) .
C21 H21 0.9300 .
C22 C23 1.389(4) .
C22 C26 1.495(4) .
C23 C24 1.379(4) .
C23 H23 0.9300 .
C24 C25 1.376(4) .
C24 H24 0.9300 .
C25 H25 0.9300 .
O1W O1W 1.478(12) 4_565
