#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:22:51 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175956 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/36/7223623.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_7223623
loop_
_publ_author_name
'Mu, Bao'
'Huang, Ru-Dan'
_publ_section_title
;
 A series of coordination polymers with tuned terphenyl tetracarboxylates
 and bis-pyridyl ligands with different flexibilities manifesting
 fluorescence properties and photocatalytic activities
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              986
_journal_paper_doi               10.1039/C5CE02174J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C38 H32 Co N4 O12'
_chemical_formula_sum            'C38 H32 Co N4 O12'
_chemical_formula_weight         795.61
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2015-12-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-26 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                111.300(2)
_cell_angle_beta                 92.619(1)
_cell_angle_gamma                96.173(1)
_cell_formula_units_Z            1
_cell_length_a                   6.6150(5)
_cell_length_b                   10.2951(9)
_cell_length_c                   14.1409(12)
_cell_measurement_reflns_used    1423
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.851
_cell_measurement_theta_min      3.106
_cell_volume                     888.30(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9825
_diffrn_measured_fraction_theta_max 0.9825
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5693
_diffrn_reflns_theta_full        25.0185
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_correction_T_min  0.9066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.4872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             411.5832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.8108
_refine_diff_density_min         -0.5868
_refine_diff_density_rms         0.1019
_refine_ls_d_res_high            0.8403
_refine_ls_d_res_low             6.6792
_refine_ls_goodness_of_fit_ref   0.9988
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9988
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0729P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2317
_reflns_number_total             3080
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ce02174j2.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
'Adding full bibliography for 7223621--7223627.cif.'
_cod_database_code               7223623
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Sof(O3')=Sof(O4')=Sof(H4')=1-FVAR(1)
 Sof(O3)=Sof(H3)=Sof(O4)=FVAR(1)
3.a Riding coordinates:
 O6(H6a,H6b)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C19(H19a,H19b)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16)
3.d Tetrahedral OH refined with riding coordinates:
 O3(H3), O4'(H4')
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co1 Co 0.5 0.5 0.5 0.0255(2) Uani 1.000000 2 S T P .
O1 O 0.6560(3) 0.6814(2) 0.48909(17) 0.0300(6) Uani 1.000000 1 . . . .
O2 O 0.9552(4) 0.6983(2) 0.5733(2) 0.0443(7) Uani 1.000000 1 . . . .
O3 O 0.256(3) 0.521(3) 0.029(2) 0.043(5) Uani 0.45(6) 1 . . . 1
H3 H 0.378(3) 0.518(3) 0.036(2) 0.065(8) Uiso 0.45(6) 1 R . . 1
O3' O 0.248(4) 0.566(4) 0.0210(17) 0.061(5) Uani 0.55(6) 1 . . . 2
O4 O 0.023(4) 0.630(3) 0.1171(19) 0.055(5) Uani 0.45(6) 1 . . . 1
O4' O 0.020(3) 0.579(4) 0.1361(13) 0.061(5) Uani 0.55(6) 1 . . . 2
H4' H 0.021(3) 0.517(4) 0.1589(13) 0.092(8) Uiso 0.55(6) 1 R . . 2
O5 O 0.4496(5) 0.8662(3) 1.0278(2) 0.0629(9) Uani 1.000000 1 . . . .
O6 O 0.7661(3) 0.4527(2) 0.55968(18) 0.0354(6) Uani 1.000000 1 . . . .
H6a H 0.8611(3) 0.5196(2) 0.56849(18) 0.0425(7) Uiso 1.000000 1 R . . .
H6b H 0.8000(3) 0.3791(2) 0.51526(18) 0.0425(7) Uiso 1.000000 1 R . . .
N1 N 0.4449(4) 0.6247(3) 0.6539(2) 0.0317(7) Uani 1.000000 1 . . . .
N2 N 0.1346(6) 0.8989(4) 0.9812(2) 0.0573(10) Uani 1.000000 1 . . . .
C1 C 0.8322(5) 0.7413(3) 0.5249(2) 0.0251(7) Uani 1.000000 1 . . . .
C2 C 1.0737(5) 0.9601(3) 0.5744(2) 0.0263(7) Uani 1.000000 1 . . . .
H2 H 1.1239(5) 0.9324(3) 0.6255(2) 0.0316(9) Uiso 1.000000 1 R . . .
C3 C 0.9069(5) 0.8758(3) 0.5088(2) 0.0252(7) Uani 1.000000 1 . . . .
C4 C 0.8308(5) 0.9170(3) 0.4322(2) 0.0245(7) Uani 1.000000 1 . . . .
C5 C 0.6589(5) 0.8381(3) 0.3518(2) 0.0254(7) Uani 1.000000 1 . . . .
C6 C 0.4584(5) 0.8191(3) 0.3725(3) 0.0324(8) Uani 1.000000 1 . . . .
H6 H 0.4244(5) 0.8551(3) 0.4394(3) 0.0389(10) Uiso 1.000000 1 R . . .
C7 C 0.3078(5) 0.7471(4) 0.2943(3) 0.0346(8) Uani 1.000000 1 . . . .
H7 H 0.1728(5) 0.7351(4) 0.3087(3) 0.0416(10) Uiso 1.000000 1 R . . .
C8 C 0.3581(5) 0.6924(3) 0.1941(3) 0.0299(8) Uani 1.000000 1 . . . .
C9 C 0.5564(5) 0.7132(4) 0.1731(3) 0.0356(9) Uani 1.000000 1 . . . .
H9 H 0.5904(5) 0.6773(4) 0.1062(3) 0.0427(10) Uiso 1.000000 1 R . . .
C10 C 0.7051(5) 0.7872(4) 0.2511(3) 0.0342(8) Uani 1.000000 1 . . . .
H10 H 0.8387(5) 0.8034(4) 0.2361(3) 0.0410(10) Uiso 1.000000 1 R . . .
C11 C 0.2003(6) 0.6079(4) 0.1097(3) 0.0389(9) Uani 1.000000 1 . . . .
C12 C 0.4232(7) 0.5652(4) 0.7225(3) 0.0445(10) Uani 1.000000 1 . . . .
H12 H 0.4374(7) 0.4703(4) 0.7025(3) 0.0534(12) Uiso 1.000000 1 R . . .
C13 C 0.3810(7) 0.6350(4) 0.8215(3) 0.0513(11) Uani 1.000000 1 . . . .
H13 H 0.3726(7) 0.5889(4) 0.8672(3) 0.0615(13) Uiso 1.000000 1 R . . .
C14 C 0.3516(6) 0.7748(4) 0.8515(3) 0.0409(9) Uani 1.000000 1 . . . .
C15 C 0.3763(6) 0.8385(4) 0.7817(3) 0.0429(10) Uani 1.000000 1 . . . .
H15 H 0.3613(6) 0.9330(4) 0.7996(3) 0.0514(12) Uiso 1.000000 1 R . . .
C16 C 0.4231(6) 0.7617(4) 0.6856(3) 0.0369(9) Uani 1.000000 1 . . . .
H16 H 0.4408(6) 0.8070(4) 0.6398(3) 0.0443(11) Uiso 1.000000 1 R . . .
C17 C 0.3141(7) 0.8513(4) 0.9617(3) 0.0483(11) Uani 1.000000 1 . . . .
C18 C -0.0374(7) 0.8805(5) 0.9064(3) 0.0605(13) Uani 1.000000 1 . . . .
H18a H -0.0006(7) 0.8303(5) 0.8383(3) 0.0726(16) Uiso 1.000000 1 R . . .
H18b H -0.1540(7) 0.8252(5) 0.9189(3) 0.0726(16) Uiso 1.000000 1 R . . .
C19 C 0.0931(8) 0.9788(5) 1.0861(3) 0.0664(14) Uani 1.000000 1 . . . .
H19a H -0.0182(8) 0.9272(5) 1.1056(3) 0.0797(17) Uiso 1.000000 1 R . . .
H19b H 0.2131(8) 0.9916(5) 1.1322(3) 0.0797(17) Uiso 1.000000 1 R . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O1 Co1 O1 180.0 . 2_666
O6 Co1 O1 88.03(9) 2_666 .
O6 Co1 O1 88.03(9) . 2_666
O6 Co1 O1 91.97(9) 2_666 2_666
O6 Co1 O1 91.97(9) . .
O6 Co1 O6 180.0 . 2_666
N1 Co1 O1 88.64(10) . .
N1 Co1 O1 91.36(10) 2_666 .
N1 Co1 O1 91.36(10) . 2_666
N1 Co1 O1 88.64(10) 2_666 2_666
N1 Co1 O6 91.75(10) . 2_666
N1 Co1 O6 88.25(10) . .
N1 Co1 O6 88.25(10) 2_666 2_666
N1 Co1 O6 91.75(10) 2_666 .
N1 Co1 N1 180.0 2_666 .
C1 O1 Co1 129.1(2) . 2_666
H6a O6 Co1 108.1 . 2_666
H6b O6 Co1 108.1 . 2_666
H6b O6 H6a 107.4 . .
C12 N1 Co1 120.1(2) . .
C16 N1 Co1 123.8(2) . .
C16 N1 C12 116.1(3) . .
C18 N2 C17 126.6(3) . .
C19 N2 C17 120.5(4) . .
C19 N2 C18 112.9(3) . .
O2 C1 O1 124.9(3) . .
C3 C1 O1 118.5(3) . .
C3 C1 O2 116.6(3) . .
C3 C2 H2 118.02(19) . .
C4 C2 H2 118.02(18) 2_776 .
C4 C2 C3 124.0(3) 2_776 .
C2 C3 C1 115.8(3) . .
C4 C3 C1 125.8(3) . .
C4 C3 C2 118.3(3) . .
C3 C4 C2 117.8(3) . 2_776
C5 C4 C2 115.8(3) . 2_776
C5 C4 C3 126.4(3) . .
C6 C5 C4 123.6(3) . .
C10 C5 C4 117.6(3) . .
C10 C5 C6 118.8(3) . .
H6 C6 C5 119.83(19) . .
C7 C6 C5 120.3(3) . .
C7 C6 H6 119.8(2) . .
H7 C7 C6 120.0(2) . .
C8 C7 C6 120.0(3) . .
C8 C7 H7 119.98(19) . .
C9 C8 C7 119.8(3) . .
C11 C8 C7 120.8(3) . .
C11 C8 C9 119.3(3) . .
H9 C9 C8 120.07(19) . .
C10 C9 C8 119.9(3) . .
C10 C9 H9 120.1(2) . .
C9 C10 C5 121.1(3) . .
H10 C10 C5 119.46(19) . .
H10 C10 C9 119.5(2) . .
O4 C11 O3 121.5(13) . .
O4' C11 O3' 124.3(11) . .
H12 C12 N1 117.9(2) . .
C13 C12 N1 124.3(3) . .
C13 C12 H12 117.9(2) . .
H13 C13 C12 120.7(2) . .
C14 C13 C12 118.6(4) . .
C14 C13 H13 120.7(2) . .
C15 C14 C13 117.7(3) . .
C17 C14 C13 117.8(3) . .
C17 C14 C15 124.2(3) . .
H15 C15 C14 120.2(2) . .
C16 C15 C14 119.5(3) . .
C16 C15 H15 120.2(2) . .
C15 C16 N1 123.6(3) . .
H16 C16 N1 118.2(2) . .
H16 C16 C15 118.2(2) . .
N2 C17 O5 123.6(4) . .
C14 C17 O5 118.3(4) . .
C14 C17 N2 118.2(4) . .
H18a C18 N2 109.6(2) . .
H18b C18 N2 109.6(3) . .
H18b C18 H18a 108.2 . .
C19 C18 N2 110.1(4) 2_577 .
C19 C18 H18a 109.6(2) 2_577 .
C19 C18 H18b 109.6(3) 2_577 .
C18 C19 N2 109.6(4) 2_577 .
H19a C19 N2 109.7(3) . .
H19a C19 C18 109.7(3) . 2_577
H19b C19 N2 109.7(2) . .
H19b C19 C18 109.7(3) . 2_577
H19b C19 H19a 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.095(2) 2_666
Co1 O1 2.095(2) .
Co1 O6 2.097(2) .
Co1 O6 2.097(2) 2_666
Co1 N1 2.159(3) .
Co1 N1 2.159(3) 2_666
O1 C1 1.249(4) .
O2 C1 1.254(4) .
O3 H3 0.8200 .
O3 C11 1.27(2) .
O3' C11 1.24(2) .
O4 C11 1.221(19) .
O4' H4' 0.8200 .
O4' C11 1.304(14) .
O5 C17 1.221(5) .
O6 H6a 0.8500 .
O6 H6b 0.8500 .
N1 C12 1.327(4) .
N1 C16 1.342(4) .
N2 C17 1.335(5) .
N2 C18 1.465(5) .
N2 C19 1.466(5) .
C1 C3 1.517(4) .
C2 H2 0.9300 .
C2 C3 1.395(4) .
C2 C4 1.388(4) 2_776
C3 C4 1.392(4) .
C4 C5 1.502(4) .
C5 C6 1.380(5) .
C5 C10 1.389(4) .
C6 H6 0.9300 .
C6 C7 1.381(4) .
C7 H7 0.9300 .
C7 C8 1.393(5) .
C8 C9 1.370(5) .
C8 C11 1.486(4) .
C9 H9 0.9300 .
C9 C10 1.376(5) .
C10 H10 0.9300 .
C12 H12 0.9300 .
C12 C13 1.379(5) .
C13 H13 0.9300 .
C13 C14 1.384(5) .
C14 C15 1.376(5) .
C14 C17 1.515(5) .
C15 H15 0.9300 .
C15 C16 1.371(5) .
C16 H16 0.9300 .
C18 H18a 0.9700 .
C18 H18b 0.9700 .
C18 C19 1.501(7) 2_577
C19 H19a 0.9700 .
C19 H19b 0.9700 .
