#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:49:48 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/12/7041298.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_7041298
loop_
_publ_author_name
'Zhou, Xinhui'
'Chen, Qianqian'
'Liu, Baolin'
'Li, Liang'
'Yang, Tao'
'Huang, Wei'
_publ_section_title
;
 Syntheses, structures and magnetic properties of nine coordination
 polymers based on terphenyl-tetracarboxylic acid ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              430
_journal_page_last               444
_journal_paper_doi               10.1039/c6dt04270h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C23 H15 Co N2 O5'
_chemical_formula_weight         458.30
_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
_audit_update_record
;
2016-01-04 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                104.638(2)
_cell_angle_beta                 112.523(2)
_cell_angle_gamma                107.263(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6561(6)
_cell_length_b                   10.4415(7)
_cell_length_c                   10.8602(7)
_cell_measurement_reflns_used    1910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      2.0
_cell_volume                     878.63(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7511
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_correction_T_min  0.8873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0441
_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)+(0.0276P)²+1.4504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                3380
_reflns_number_total             4234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04270h2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7041290--7041299.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7041298
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 0.14447(4) 0.02970(4) 0.16476(4) 0.00951(10) Uani 1 1 d .
C1 C -0.1413(3) 0.1164(3) 0.1305(3) 0.0096(5) Uani 1 1 d .
C2 C -0.3279(3) 0.0610(3) 0.0561(3) 0.0093(5) Uani 1 1 d .
C3 C -0.4179(3) -0.0851(3) 0.0254(3) 0.0098(5) Uani 1 1 d .
H3 H -0.3606 -0.1418 0.0436 0.012 Uiso 1 1 calc R
C4 C -0.4094(3) 0.1509(3) 0.0317(3) 0.0097(5) Uani 1 1 d .
C5 C -0.3220(3) 0.3092(3) 0.0648(3) 0.0098(5) Uani 1 1 d .
C6 C -0.1737(3) 0.3696(3) 0.0624(3) 0.0124(5) Uani 1 1 d .
H6 H -0.1282 0.3085 0.0342 0.015 Uiso 1 1 calc R
C7 C -0.0937(3) 0.5188(3) 0.1014(3) 0.0136(5) Uani 1 1 d .
H7 H 0.0049 0.5565 0.0991 0.016 Uiso 1 1 calc R
C8 C -0.3881(3) 0.4051(3) 0.1025(3) 0.0137(5) Uani 1 1 d .
H8 H -0.4898 0.3673 0.1000 0.016 Uiso 1 1 calc R
C9 C -0.3066(3) 0.5543(3) 0.1433(3) 0.0150(6) Uani 1 1 d .
H9 H -0.3523 0.6157 0.1705 0.018 Uiso 1 1 calc R
C10 C -0.1574(3) 0.6136(3) 0.1441(3) 0.0118(5) Uani 1 1 d .
C11 C -0.0693(3) 0.7765(3) 0.1910(3) 0.0118(5) Uani 1 1 d .
C12 C 0.4156(4) -0.0792(3) 0.2894(3) 0.0177(6) Uani 1 1 d .
H12 H 0.3277 -0.1723 0.2479 0.021 Uiso 1 1 calc R
C13 C 0.5788(4) -0.0612(3) 0.3681(3) 0.0203(6) Uani 1 1 d .
H13 H 0.5980 -0.1419 0.3754 0.024 Uiso 1 1 calc R
C14 C 0.7090(4) 0.0748(3) 0.4338(3) 0.0215(6) Uani 1 1 d .
H14 H 0.8180 0.0876 0.4853 0.026 Uiso 1 1 calc R
C15 C 0.6779(3) 0.1958(3) 0.4233(3) 0.0161(6) Uani 1 1 d .
C16 C 0.8063(4) 0.3441(3) 0.4946(3) 0.0210(6) Uani 1 1 d .
H16 H 0.9169 0.3628 0.5498 0.025 Uiso 1 1 calc R
C17 C 0.7696(4) 0.4571(3) 0.4830(3) 0.0201(6) Uani 1 1 d .
H17 H 0.8545 0.5528 0.5329 0.024 Uiso 1 1 calc R
C18 C 0.6004(4) 0.4307(3) 0.3942(3) 0.0180(6) Uani 1 1 d .
C19 C 0.5552(4) 0.5430(3) 0.3745(3) 0.0191(6) Uani 1 1 d .
H19 H 0.6349 0.6409 0.4239 0.023 Uiso 1 1 calc R
C20 C 0.3915(4) 0.5064(3) 0.2811(3) 0.0188(6) Uani 1 1 d .
H20 H 0.3600 0.5791 0.2646 0.023 Uiso 1 1 calc R
C21 C 0.2723(4) 0.3588(3) 0.2111(3) 0.0165(6) Uani 1 1 d .
H21 H 0.1622 0.3356 0.1480 0.020 Uiso 1 1 calc R
C22 C 0.4730(3) 0.2861(3) 0.3213(3) 0.0139(5) Uani 1 1 d .
C23 C 0.5114(3) 0.1672(3) 0.3390(3) 0.0134(5) Uani 1 1 d .
N1 N 0.3811(3) 0.0307(2) 0.2714(3) 0.0125(5) Uani 1 1 d .
N2 N 0.3097(3) 0.2511(2) 0.2306(3) 0.0129(5) Uani 1 1 d .
O1 O -0.0824(2) 0.05083(18) 0.0605(2) 0.0091(4) Uani 1 1 d .
O2 O -0.0560(2) 0.21537(19) 0.2556(2) 0.0145(4) Uani 1 1 d .
O3 O 0.0253(2) 0.81855(19) 0.1393(2) 0.0134(4) Uani 1 1 d .
O4 O -0.0932(3) 0.8590(2) 0.2773(2) 0.0187(4) Uani 1 1 d .
O5 O 0.1578(2) 0.1150(2) 0.3731(2) 0.0138(4) Uani 1 1 d .
H5A H 0.1069 0.1675 0.3820 0.017 Uiso 1 1 d R
H5B H 0.1293 0.0495 0.4034 0.017 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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
O3 Co1 N2 167.83(9) 1_545 .
O3 Co1 N1 90.99(8) 1_545 .
N2 Co1 N1 78.31(9) . .
O3 Co1 O1 90.30(7) 1_545 2
N2 Co1 O1 97.60(8) . 2
N1 Co1 O1 102.44(8) . 2
O3 Co1 O5 90.19(7) 1_545 .
N2 Co1 O5 84.06(8) . .
N1 Co1 O5 89.80(8) . .
O1 Co1 O5 167.74(7) 2 .
O3 Co1 O1 94.64(7) 1_545 .
N2 Co1 O1 96.06(8) . .
N1 Co1 O1 174.36(8) . .
O1 Co1 O1 77.83(7) 2 .
O5 Co1 O1 89.92(7) . .
O2 C1 O1 124.5(2) . .
O2 C1 C2 118.4(2) . .
O1 C1 C2 117.0(2) . .
C3 C2 C4 120.3(2) . .
C3 C2 C1 115.4(2) . .
C4 C2 C1 124.0(2) . .
C2 C3 C4 123.0(2) . 2_455
C2 C3 H3 118.5 . .
C4 C3 H3 118.5 2_455 .
C3 C4 C2 116.7(2) 2_455 .
C3 C4 C5 119.5(2) 2_455 .
C2 C4 C5 123.8(2) . .
C8 C5 C6 117.1(2) . .
C8 C5 C4 119.4(2) . .
C6 C5 C4 123.5(2) . .
C7 C6 C5 120.8(2) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C10 121.4(2) . .
C6 C7 H7 119.3 . .
C10 C7 H7 119.3 . .
C9 C8 C5 121.8(2) . .
C9 C8 H8 119.1 . .
C5 C8 H8 119.1 . .
C8 C9 C10 120.6(2) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C7 118.2(2) . .
C9 C10 C11 119.8(2) . .
C7 C10 C11 121.9(2) . .
O4 C11 O3 125.5(2) . .
O4 C11 C10 117.8(2) . .
O3 C11 C10 116.6(2) . .
N1 C12 C13 122.9(3) . .
N1 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
C14 C13 C12 119.6(3) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 119.5(3) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C23 C15 C14 117.1(3) . .
C23 C15 C16 119.5(3) . .
C14 C15 C16 123.4(3) . .
C17 C16 C15 121.2(3) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 120.6(3) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C22 C18 C19 117.6(3) . .
C22 C18 C17 119.2(3) . .
C19 C18 C17 123.2(3) . .
C20 C19 C18 119.1(3) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C19 C20 C21 119.6(3) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
N2 C21 C20 122.8(3) . .
N2 C21 H21 118.6 . .
C20 C21 H21 118.6 . .
N2 C22 C18 122.8(3) . .
N2 C22 C23 117.1(2) . .
C18 C22 C23 120.1(3) . .
N1 C23 C15 123.4(2) . .
N1 C23 C22 117.2(2) . .
C15 C23 C22 119.4(2) . .
C12 N1 C23 117.4(2) . .
C12 N1 Co1 128.93(19) . .
C23 N1 Co1 113.42(17) . .
C21 N2 C22 118.0(2) . .
C21 N2 Co1 128.32(19) . .
C22 N2 Co1 112.99(17) . .
C1 O1 Co1 132.99(16) . 2
C1 O1 Co1 124.19(16) . .
Co1 O1 Co1 102.17(7) 2 .
C11 O3 Co1 126.41(16) . 1_565
Co1 O5 H5A 117.4 . .
Co1 O5 H5B 113.8 . .
H5A O5 H5B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.0503(18) 1_545
Co1 N2 2.122(2) .
Co1 N1 2.125(2) .
Co1 O1 2.1424(18) 2
Co1 O5 2.1496(19) .
Co1 O1 2.1544(18) .
C1 O2 1.233(3) .
C1 O1 1.292(3) .
C1 C2 1.504(3) .
C2 C3 1.388(3) .
C2 C4 1.406(3) .
C3 C4 1.397(3) 2_455
C3 H3 0.9300 .
C4 C3 1.397(3) 2_455
C4 C5 1.488(3) .
C5 C8 1.396(3) .
C5 C6 1.396(3) .
C6 C7 1.380(4) .
C6 H6 0.9300 .
C7 C10 1.386(4) .
C7 H7 0.9300 .
C8 C9 1.378(4) .
C8 H8 0.9300 .
C9 C10 1.385(4) .
C9 H9 0.9300 .
C10 C11 1.499(3) .
C11 O4 1.245(3) .
C11 O3 1.274(3) .
C12 N1 1.325(3) .
C12 C13 1.400(4) .
C12 H12 0.9300 .
C13 C14 1.359(4) .
C13 H13 0.9300 .
C14 C15 1.404(4) .
C14 H14 0.9300 .
C15 C23 1.401(4) .
C15 C16 1.433(4) .
C16 C17 1.350(4) .
C16 H16 0.9300 .
C17 C18 1.437(4) .
C17 H17 0.9300 .
C18 C22 1.402(4) .
C18 C19 1.404(4) .
C19 C20 1.375(4) .
C19 H19 0.9300 .
C20 C21 1.401(4) .
C20 H20 0.9300 .
C21 N2 1.320(3) .
C21 H21 0.9300 .
C22 N2 1.370(4) .
C22 C23 1.433(4) .
C23 N1 1.361(3) .
O1 Co1 2.1424(18) 2
O3 Co1 2.0503(18) 1_565
O5 H5A 0.8499 .
O5 H5B 0.8500 .
