#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:38:40 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 229151 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/14/7231491.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_7231491
loop_
_publ_author_name
'Bai, Nannan'
'Gao, Ruicheng'
'Wang, Haihua'
'Wu, Yunlong'
'Hou, Lei'
'Wang, Yao-Yu'
_publ_section_title
;
 Five transition metal coordination polymers driven by a semirigid
 trifunctional nicotinic acid ligand: selective adsorption and magnetic
 properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5726
_journal_paper_doi               10.1039/C8CE01003J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C24 H18 Co N3 O9'
_chemical_formula_sum            'C24 H18 Co N3 O9'
_chemical_formula_weight         551.34
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-05-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-12-31 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                109.368(3)
_cell_angle_beta                 100.819(3)
_cell_angle_gamma                102.451(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5476(13)
_cell_length_b                   11.701(2)
_cell_length_c                   14.477(3)
_cell_measurement_reflns_used    2224
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.86
_cell_volume                     1130.2(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5934
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.554
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0529 before and 0.0379 after correction.
The Ratio of minimum to maximum transmission is 0.8761.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_refine_diff_density_max         1.190
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3414
_reflns_number_total             4176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01003j2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7231489--7231493.cif.'
_cod_database_code               7231491
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Co1 Co 0.43389(8) 0.52785(5) 0.76491(5) 0.0197(3) Uani 1 1 d .
O1 O 0.3070(5) 0.5151(3) 0.8795(3) 0.0241(8) Uani 1 1 d .
O2 O 0.0096(5) 0.3956(4) 0.7926(3) 0.0339(9) Uani 1 1 d .
O3 O -0.1316(5) 0.1464(3) 1.0194(3) 0.0291(9) Uani 1 1 d .
O4 O -0.5307(5) -0.2750(3) 0.8020(3) 0.0304(9) Uani 1 1 d .
O5 O -0.8056(7) -0.2737(4) 0.7226(5) 0.0696(19) Uani 1 1 d .
O6 O -0.9990(7) -0.1347(5) 0.7244(5) 0.077(2) Uani 1 1 d .
O7 O -0.9760(6) 0.0613(4) 0.7947(4) 0.0627(16) Uani 1 1 d .
O8 O 0.5609(6) 0.5355(3) 0.6464(3) 0.0332(9) Uani 1 1 d .
H8A H 0.4956 0.5611 0.6046 0.050 Uiso 1 1 d R
H8B H 0.5665 0.4602 0.6104 0.050 Uiso 1 1 d R
O9 O 0.1573(5) 0.4792(3) 0.6658(3) 0.0283(9) Uani 1 1 d .
H9A H 0.1367 0.5450 0.6543 0.042 Uiso 1 1 d R
H9B H 0.0704 0.4522 0.6927 0.042 Uiso 1 1 d R
N1 N 0.2966(6) 0.4103(4) 1.1214(3) 0.0219(9) Uani 1 1 d .
N2 N 0.4186(6) 0.3268(4) 0.7145(3) 0.0232(9) Uani 1 1 d .
N3 N 0.4332(8) -0.3129(5) 0.5109(4) 0.0438(13) Uani 1 1 d .
C1 C 0.1460(7) 0.4389(5) 0.8674(4) 0.0258(11) Uani 1 1 d .
C2 C 0.1372(6) 0.3989(4) 0.9558(4) 0.0216(10) Uani 1 1 d .
C3 C 0.2871(7) 0.4539(4) 1.0467(4) 0.0224(10) Uani 1 1 d .
H3 H 0.3861 0.5255 1.0552 0.027 Uiso 1 1 calc R
C4 C 0.1523(7) 0.3116(5) 1.1105(4) 0.0259(11) Uani 1 1 d .
H4 H 0.1557 0.2811 1.1638 0.031 Uiso 1 1 calc R
C5 C -0.0021(6) 0.2526(4) 1.0231(4) 0.0198(10) Uani 1 1 d .
C6 C -0.3149(6) 0.1070(4) 0.9561(3) 0.0177(10) Uani 1 1 d .
C7 C -0.3921(7) -0.0217(4) 0.8970(4) 0.0201(10) Uani 1 1 d .
H7 H -0.3142 -0.0757 0.8959 0.024 Uiso 1 1 calc R
C8 C -0.5811(7) -0.0741(4) 0.8390(4) 0.0191(10) Uani 1 1 d .
C9 C -0.6449(7) -0.2178(4) 0.7839(4) 0.0234(11) Uani 1 1 d .
C10 C -0.6946(7) 0.0085(4) 0.8403(4) 0.0214(10) Uani 1 1 d .
C11 C -0.9044(7) -0.0215(5) 0.7847(5) 0.0326(13) Uani 1 1 d .
C12 C -0.6088(7) 0.1391(5) 0.9006(4) 0.0261(11) Uani 1 1 d .
H12 H -0.6835 0.1950 0.9015 0.031 Uiso 1 1 calc R
C13 C -0.4226(7) 0.1895(5) 0.9583(4) 0.0252(11) Uani 1 1 d .
H13 H -0.3697 0.2779 0.9982 0.030 Uiso 1 1 calc R
C14 C -0.0099(6) 0.2972(4) 0.9449(4) 0.0185(10) Uani 1 1 d .
H14 H -0.1142 0.2586 0.8852 0.022 Uiso 1 1 calc R
C15 C 0.5790(8) 0.2972(5) 0.7219(5) 0.0342(13) Uani 1 1 d .
H15 H 0.6941 0.3646 0.7536 0.041 Uiso 1 1 calc R
C16 C 0.5892(8) 0.1748(5) 0.6864(5) 0.0340(13) Uani 1 1 d .
H16 H 0.7087 0.1597 0.6952 0.041 Uiso 1 1 calc R
C17 C 0.4229(7) 0.0727(5) 0.6374(4) 0.0225(11) Uani 1 1 d .
C18 C 0.2570(8) 0.1072(5) 0.6317(4) 0.0312(12) Uani 1 1 d .
H18 H 0.1388 0.0426 0.6008 0.037 Uiso 1 1 calc R
C19 C 0.2596(7) 0.2317(5) 0.6693(5) 0.0336(13) Uani 1 1 d .
H19 H 0.1427 0.2505 0.6627 0.040 Uiso 1 1 calc R
C20 C 0.4243(7) -0.0607(5) 0.5953(4) 0.0239(11) Uani 1 1 d .
C21 C 0.5922(8) -0.0919(5) 0.6124(5) 0.0366(14) Uani 1 1 d .
H21 H 0.7080 -0.0285 0.6540 0.044 Uiso 1 1 calc R
C22 C 0.5854(9) -0.2192(5) 0.5666(5) 0.0416(15) Uani 1 1 d .
H22 H 0.7014 -0.2388 0.5769 0.050 Uiso 1 1 calc R
C23 C 0.2754(9) -0.2819(6) 0.4990(5) 0.0506(18) Uani 1 1 d .
H23 H 0.1611 -0.3484 0.4606 0.061 Uiso 1 1 calc R
C24 C 0.2637(8) -0.1615(6) 0.5377(5) 0.0393(14) Uani 1 1 d .
H24 H 0.1443 -0.1467 0.5250 0.047 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 0.0030 0.0020 '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 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O1 Co1 O4 95.83(15) . 1_665
O1 Co1 O8 178.50(13) . .
O1 Co1 O9 88.02(15) . .
O1 Co1 N1 87.04(15) . 2_667
O1 Co1 N2 90.96(15) . .
O4 Co1 O8 85.63(15) 1_665 .
O4 Co1 O9 91.11(14) 1_665 .
O4 Co1 N1 85.45(15) 1_665 2_667
O4 Co1 N2 173.11(15) 1_665 .
O8 Co1 O9 91.62(16) . .
O8 Co1 N1 93.43(16) . 2_667
O8 Co1 N2 87.58(15) . .
O9 Co1 N1 173.66(15) . 2_667
O9 Co1 N2 90.25(14) . .
N1 Co1 N2 93.80(15) 2_667 .
C1 O1 Co1 126.8(3) . .
C5 O3 C6 119.2(4) . .
C9 O4 Co1 131.3(3) . 1_445
Co1 O8 H8A 111.2 . .
Co1 O8 H8B 110.6 . .
H8A O8 H8B 107.7 . .
Co1 O9 H9A 111.3 . .
Co1 O9 H9B 110.9 . .
H9A O9 H9B 107.7 . .
C3 N1 Co1 117.9(3) . 2_667
C3 N1 C4 118.1(4) . .
C4 N1 Co1 122.5(3) . 2_667
C15 N2 Co1 118.2(3) . .
C15 N2 C19 117.1(5) . .
C19 N2 Co1 124.4(4) . .
C22 N3 C23 115.4(5) . .
O1 C1 C2 113.7(4) . .
O2 C1 O1 126.6(5) . .
O2 C1 C2 119.7(4) . .
C3 C2 C1 121.3(4) . .
C14 C2 C1 120.0(4) . .
C14 C2 C3 118.3(5) . .
N1 C3 C2 123.3(4) . .
N1 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
N1 C4 H4 119.0 . .
N1 C4 C5 122.0(5) . .
C5 C4 H4 119.0 . .
O3 C5 C4 115.4(4) . .
O3 C5 C14 124.9(4) . .
C14 C5 C4 119.6(4) . .
C7 C6 O3 116.7(4) . .
C7 C6 C13 120.9(4) . .
C13 C6 O3 122.1(4) . .
C6 C7 H7 119.1 . .
C6 C7 C8 121.8(5) . .
C8 C7 H7 119.1 . .
C7 C8 C9 114.7(4) . .
C7 C8 C10 118.3(4) . .
C10 C8 C9 126.9(4) . .
O4 C9 O5 122.4(5) . .
O4 C9 C8 117.3(4) . .
O5 C9 C8 120.3(5) . .
C8 C10 C11 129.9(4) . .
C12 C10 C8 117.8(4) . .
C12 C10 C11 112.4(4) . .
O6 C11 C10 119.7(5) . .
O7 C11 O6 119.9(5) . .
O7 C11 C10 120.3(5) . .
C10 C12 H12 118.3 . .
C13 C12 C10 123.4(5) . .
C13 C12 H12 118.3 . .
C6 C13 H13 121.1 . .
C12 C13 C6 117.8(4) . .
C12 C13 H13 121.1 . .
C2 C14 C5 118.7(4) . .
C2 C14 H14 120.7 . .
C5 C14 H14 120.7 . .
N2 C15 H15 118.0 . .
N2 C15 C16 124.1(5) . .
C16 C15 H15 118.0 . .
C15 C16 H16 120.1 . .
C15 C16 C17 119.9(5) . .
C17 C16 H16 120.1 . .
C16 C17 C20 122.5(5) . .
C18 C17 C16 114.5(5) . .
C18 C17 C20 123.0(4) . .
C17 C18 H18 119.1 . .
C19 C18 C17 121.8(5) . .
C19 C18 H18 119.1 . .
N2 C19 C18 122.6(5) . .
N2 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
C21 C20 C17 120.9(5) . .
C24 C20 C17 123.4(5) . .
C24 C20 C21 115.7(5) . .
C20 C21 H21 121.0 . .
C20 C21 C22 118.1(5) . .
C22 C21 H21 121.0 . .
N3 C22 C21 125.4(6) . .
N3 C22 H22 117.3 . .
C21 C22 H22 117.3 . .
N3 C23 H23 117.6 . .
N3 C23 C24 124.8(6) . .
C24 C23 H23 117.6 . .
C20 C24 H24 119.8 . .
C23 C24 C20 120.5(6) . .
C23 C24 H24 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.096(3) .
Co1 O4 2.130(4) 1_665
Co1 O8 2.134(4) .
Co1 O9 2.136(4) .
Co1 N1 2.165(4) 2_667
Co1 N2 2.189(4) .
O1 C1 1.285(6) .
O2 C1 1.217(6) .
O3 C5 1.384(5) .
O3 C6 1.391(5) .
O4 Co1 2.131(4) 1_445
O4 C9 1.242(6) .
O5 C9 1.246(6) .
O6 C11 1.272(7) .
O7 C11 1.189(7) .
O8 H8A 0.8779 .
O8 H8B 0.8772 .
O9 H9A 0.8784 .
O9 H9B 0.8773 .
N1 Co1 2.165(4) 2_667
N1 C3 1.337(7) .
N1 C4 1.349(6) .
N2 C15 1.324(7) .
N2 C19 1.324(6) .
N3 C22 1.301(8) .
N3 C23 1.316(8) .
C1 C2 1.509(7) .
C2 C3 1.411(7) .
C2 C14 1.383(6) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C4 C5 1.398(7) .
C5 C14 1.393(7) .
C6 C7 1.386(6) .
C6 C13 1.386(7) .
C7 H7 0.9500 .
C7 C8 1.395(7) .
C8 C9 1.521(6) .
C8 C10 1.421(7) .
C10 C11 1.540(7) .
C10 C12 1.411(7) .
C12 H12 0.9500 .
C12 C13 1.377(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 H15 0.9500 .
C15 C16 1.376(8) .
C16 H16 0.9500 .
C16 C17 1.401(7) .
C17 C18 1.393(7) .
C17 C20 1.478(7) .
C18 H18 0.9500 .
C18 C19 1.370(8) .
C19 H19 0.9500 .
C20 C21 1.393(8) .
C20 C24 1.381(7) .
C21 H21 0.9500 .
C21 C22 1.401(8) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C23 C24 1.361(9) .
C24 H24 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Co1 O1 C1 O2 -29.4(8) .
Co1 O1 C1 C2 148.0(3) .
Co1 O4 C9 O5 -12.0(9) 1_445
Co1 O4 C9 C8 168.5(3) 1_445
Co1 N1 C3 C2 164.0(4) 2_667
Co1 N1 C4 C5 -164.0(4) 2_667
Co1 N2 C15 C16 -175.2(5) .
Co1 N2 C19 C18 174.7(4) .
O1 C1 C2 C3 7.1(7) .
O1 C1 C2 C14 -165.9(4) .
O2 C1 C2 C3 -175.3(5) .
O2 C1 C2 C14 11.7(7) .
O3 C5 C14 C2 -175.0(4) .
O3 C6 C7 C8 173.0(4) .
O3 C6 C13 C12 -173.3(4) .
N1 C4 C5 O3 175.1(5) .
N1 C4 C5 C14 -0.7(7) .
N2 C15 C16 C17 1.2(10) .
N3 C23 C24 C20 -0.7(12) .
C1 C2 C3 N1 -171.1(5) .
C1 C2 C14 C5 172.2(4) .
C3 N1 C4 C5 1.6(7) .
C3 C2 C14 C5 -1.0(7) .
C4 N1 C3 C2 -2.3(7) .
C4 C5 C14 C2 0.4(7) .
C5 O3 C6 C7 134.7(4) .
C5 O3 C6 C13 -51.1(6) .
C6 O3 C5 C4 158.7(4) .
C6 O3 C5 C14 -25.8(7) .
C6 C7 C8 C9 -176.5(4) .
C6 C7 C8 C10 1.0(7) .
C7 C6 C13 C12 0.7(7) .
C7 C8 C9 O4 6.0(7) .
C7 C8 C9 O5 -173.5(6) .
C7 C8 C10 C11 179.8(5) .
C7 C8 C10 C12 -0.1(7) .
C8 C10 C11 O6 -2.5(9) .
C8 C10 C11 O7 -179.6(6) .
C8 C10 C12 C13 -0.5(8) .
C9 C8 C10 C11 -3.0(9) .
C9 C8 C10 C12 177.0(5) .
C10 C8 C9 O4 -171.3(5) .
C10 C8 C9 O5 9.2(8) .
C10 C12 C13 C6 0.2(8) .
C11 C10 C12 C13 179.5(5) .
C12 C10 C11 O6 177.5(6) .
C12 C10 C11 O7 0.4(8) .
C13 C6 C7 C8 -1.3(7) .
C14 C2 C3 N1 2.0(7) .
C15 N2 C19 C18 0.4(9) .
C15 C16 C17 C18 -1.6(8) .
C15 C16 C17 C20 178.4(5) .
C16 C17 C18 C19 1.5(8) .
C16 C17 C20 C21 7.0(8) .
C16 C17 C20 C24 -173.1(6) .
C17 C18 C19 N2 -0.9(9) .
C17 C20 C21 C22 -177.1(5) .
C17 C20 C24 C23 178.3(6) .
C18 C17 C20 C21 -173.0(6) .
C18 C17 C20 C24 6.9(8) .
C19 N2 C15 C16 -0.5(9) .
C20 C17 C18 C19 -178.5(5) .
C20 C21 C22 N3 -2.1(11) .
C21 C20 C24 C23 -1.8(9) .
C22 N3 C23 C24 1.9(11) .
C23 N3 C22 C21 -0.4(10) .
C24 C20 C21 C22 3.0(9) .
