#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:54:05 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/69/4346901.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_4346901
loop_
_publ_author_name
'Yang, Qingxiang'
'Ren, ShuangShuang'
'Hao, Ying'
'Zhao, Qianqian'
'Chen, Zhijun'
'Zheng, Hegen'
_publ_section_title
;
 Cyclopentaneteracarboxylic Metal-Organic Frameworks: Tuning the Distance
 between Layers and Pore Structures with N-Ligands.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4951
_journal_page_last               4957
_journal_paper_doi               10.1021/acs.inorgchem.5b02340
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C17 H14 Co2 N O10'
_chemical_formula_weight         510.15
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                100.3880(10)
_cell_angle_beta                 99.2700(10)
_cell_angle_gamma                114.4670(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1291(6)
_cell_length_b                   9.5884(6)
_cell_length_c                   14.7554(10)
_cell_measurement_reflns_used    3433
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.46
_cell_volume                     1115.52(13)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6278
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.9271
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             257
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+0.2661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                3391
_reflns_number_total             3901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02340_si_003.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4346901
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
O7 O 1.3474(2) 0.2482(2) 0.26816(14) 0.0415(5) Uani 1 1 d .
O8 O 1.1570(2) 0.08930(19) 0.13845(12) 0.0292(4) Uani 1 1 d .
C4 C 1.2171(3) 0.2145(3) 0.20793(17) 0.0251(5) Uani 1 1 d .
O5 O 1.3069(2) 0.4652(2) 0.06497(14) 0.0398(5) Uani 1 1 d .
O6 O 1.0995(2) 0.22897(18) -0.01520(12) 0.0291(4) Uani 1 1 d .
C3 C 1.1665(3) 0.3529(3) 0.05306(17) 0.0242(5) Uani 1 1 d .
C9 C 1.0799(3) 0.3750(3) 0.13142(17) 0.0248(5) Uani 1 1 d .
H9 H 1.1236 0.4905 0.1562 0.030 Uiso 1 1 calc R
O4 O 0.7127(2) 0.1540(2) -0.05370(12) 0.0316(4) Uani 1 1 d .
O3 O 0.80413(19) 0.03053(18) 0.03763(12) 0.0250(4) Uani 1 1 d .
C2 C 0.7953(3) 0.1536(3) 0.02304(17) 0.0229(5) Uani 1 1 d .
C8 C 0.8864(3) 0.3069(3) 0.10318(16) 0.0226(5) Uani 1 1 d .
H8 H 0.8566 0.3876 0.0859 0.027 Uiso 1 1 calc R
Co1 Co 0.35513(4) 0.03226(4) 0.17061(2) 0.02455(11) Uani 1 1 d .
Co2 Co 1.0000 0.0000 0.0000 0.02137(12) Uani 1 2 d S
Co3 Co 1.5000 0.5000 0.0000 0.02495(13) Uani 1 2 d S
O10 O 1.5573(2) 0.74301(19) 0.05586(14) 0.0365(4) Uani 1 1 d .
H10D H 1.6651 0.8108 0.0496 0.055 Uiso 0.50 1 d PR
H10F H 1.4746 0.7648 0.0210 0.055 Uiso 0.50 1 d PR
C1 C 0.6608(3) 0.1773(3) 0.18802(17) 0.0268(5) Uani 1 1 d .
O1 O 0.6125(2) 0.0650(2) 0.22486(15) 0.0451(5) Uani 1 1 d .
C7 C 0.8436(3) 0.2809(3) 0.19847(17) 0.0252(5) Uani 1 1 d .
H7 H 0.8732 0.3860 0.2399 0.030 Uiso 1 1 calc R
C6 C 0.9617(3) 0.2239(3) 0.24427(18) 0.0293(5) Uani 1 1 d .
H6A H 0.9191 0.1100 0.2182 0.035 Uiso 1 1 calc R
H6B H 0.9770 0.2475 0.3129 0.035 Uiso 1 1 calc R
C5 C 1.1275(3) 0.3167(3) 0.21983(17) 0.0258(5) Uani 1 1 d .
H5 H 1.1983 0.4111 0.2738 0.031 Uiso 1 1 calc R
N1 N 0.2617(3) -0.1025(3) 0.26147(15) 0.0308(5) Uani 1 1 d .
O2 O 0.5551(2) 0.2081(2) 0.14166(16) 0.0441(5) Uani 1 1 d .
O9 O 1.6426(3) 0.5114(2) 0.13002(14) 0.0447(5) Uani 1 1 d .
H9C H 1.6656 0.4215 0.1217 0.067 Uiso 0.50 1 d PR
H9E H 1.5831 0.4178 0.1494 0.067 Uiso 0.50 1 d PR
C15 C 0.0651(3) -0.3983(3) 0.44289(18) 0.0326(6) Uani 1 1 d .
C12 C 0.1329(3) -0.2937(3) 0.38103(18) 0.0314(6) Uani 1 1 d .
C13 C 0.0308(3) -0.2845(3) 0.3048(2) 0.0362(6) Uani 1 1 d .
H13 H -0.0844 -0.3425 0.2923 0.043 Uiso 1 1 calc R
C14 C 0.0974(3) -0.1906(3) 0.24696(19) 0.0356(6) Uani 1 1 d .
H14 H 0.0251 -0.1884 0.1957 0.043 Uiso 1 1 calc R
C17 C -0.1003(4) -0.4556(4) 0.4459(2) 0.0457(7) Uani 1 1 d .
H17 H -0.1699 -0.4264 0.4092 0.055 Uiso 1 1 calc R
C10 C 0.3609(4) -0.1091(4) 0.3361(2) 0.0475(8) Uani 1 1 d .
H10 H 0.4755 -0.0485 0.3477 0.057 Uiso 1 1 calc R
C11 C 0.3033(4) -0.2002(4) 0.3968(2) 0.0498(8) Uani 1 1 d .
H11 H 0.3781 -0.1991 0.4481 0.060 Uiso 1 1 calc R
C16 C 0.1637(4) -0.4456(4) 0.4984(2) 0.0462(8) Uani 1 1 d .
H16 H 0.2750 -0.4098 0.4979 0.055 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
C4 O7 Co1 86.60(14) . 1_655
C4 O8 Co2 138.15(15) . .
C4 O8 Co1 96.32(14) . 1_655
Co2 O8 Co1 119.99(8) . 1_655
O7 C4 O8 118.7(2) . .
O7 C4 C5 120.4(2) . .
O8 C4 C5 120.8(2) . .
C3 O5 Co3 134.50(17) . .
C3 O6 Co2 124.26(15) . .
O5 C3 O6 124.3(2) . .
O5 C3 C9 114.5(2) . .
O6 C3 C9 121.2(2) . .
C3 C9 C8 118.6(2) . .
C3 C9 C5 113.86(19) . .
C8 C9 C5 107.18(18) . .
C2 O4 Co1 117.13(15) . 2_655
C2 O3 Co2 114.58(14) . .
O4 C2 O3 123.4(2) . .
O4 C2 C8 118.5(2) . .
O3 C2 C8 118.1(2) . .
C2 C8 C7 111.47(18) . .
C2 C8 C9 114.49(18) . .
C7 C8 C9 101.91(18) . .
O4 Co1 N1 96.96(8) 2_655 .
O4 Co1 O2 100.45(8) 2_655 .
N1 Co1 O2 149.34(8) . .
O4 Co1 O8 100.29(6) 2_655 1_455
N1 Co1 O8 96.50(8) . 1_455
O2 Co1 O8 104.90(7) . 1_455
O4 Co1 O1 96.17(8) 2_655 .
N1 Co1 O1 93.17(7) . .
O2 Co1 O1 60.12(7) . .
O8 Co1 O1 159.71(7) 1_455 .
O4 Co1 O7 158.18(7) 2_655 1_455
N1 Co1 O7 89.35(8) . 1_455
O2 Co1 O7 83.77(8) . 1_455
O8 Co1 O7 58.13(6) 1_455 1_455
O1 Co1 O7 104.34(7) . 1_455
O4 Co1 C1 100.37(7) 2_655 .
N1 Co1 C1 121.49(8) . .
O2 Co1 C1 30.27(7) . .
O8 Co1 C1 133.58(7) 1_455 .
O1 Co1 C1 29.87(7) . .
O7 Co1 C1 93.95(7) 1_455 .
O3 Co2 O3 180.0 2_755 .
O3 Co2 O6 90.75(6) 2_755 .
O3 Co2 O6 89.25(6) . .
O3 Co2 O6 89.25(6) 2_755 2_755
O3 Co2 O6 90.75(6) . 2_755
O6 Co2 O6 180.0 . 2_755
O3 Co2 O8 95.97(6) 2_755 2_755
O3 Co2 O8 84.03(6) . 2_755
O6 Co2 O8 91.02(7) . 2_755
O6 Co2 O8 88.98(7) 2_755 2_755
O3 Co2 O8 84.03(6) 2_755 .
O3 Co2 O8 95.97(6) . .
O6 Co2 O8 88.98(7) . .
O6 Co2 O8 91.02(7) 2_755 .
O8 Co2 O8 180.0 2_755 .
O5 Co3 O5 180.0 2_865 .
O5 Co3 O9 87.27(8) 2_865 2_865
O5 Co3 O9 92.73(8) . 2_865
O5 Co3 O9 92.73(8) 2_865 .
O5 Co3 O9 87.27(8) . .
O9 Co3 O9 180.00(7) 2_865 .
O5 Co3 O10 81.36(7) 2_865 2_865
O5 Co3 O10 98.64(7) . 2_865
O9 Co3 O10 88.98(7) 2_865 2_865
O9 Co3 O10 91.01(7) . 2_865
O5 Co3 O10 98.64(7) 2_865 .
O5 Co3 O10 81.36(7) . .
O9 Co3 O10 91.01(7) 2_865 .
O9 Co3 O10 88.99(7) . .
O10 Co3 O10 179.999(1) 2_865 .
O1 C1 O2 119.4(2) . .
O1 C1 C7 122.1(2) . .
O2 C1 C7 118.5(2) . .
O1 C1 Co1 63.09(13) . .
O2 C1 Co1 56.35(12) . .
C7 C1 Co1 173.86(17) . .
C1 O1 Co1 87.04(15) . .
C1 C7 C6 115.3(2) . .
C1 C7 C8 114.22(19) . .
C6 C7 C8 106.13(18) . .
C7 C6 C5 104.84(19) . .
C4 C5 C6 109.86(19) . .
C4 C5 C9 117.15(19) . .
C6 C5 C9 105.68(18) . .
C10 N1 C14 116.6(2) . .
C10 N1 Co1 122.25(18) . .
C14 N1 Co1 121.15(17) . .
C1 O2 Co1 93.38(15) . .
C17 C15 C16 117.1(2) . .
C17 C15 C12 121.6(2) . .
C16 C15 C12 121.4(2) . .
C13 C12 C11 116.2(2) . .
C13 C12 C15 122.1(2) . .
C11 C12 C15 121.6(2) . .
C14 C13 C12 120.8(3) . .
N1 C14 C13 122.8(2) . .
C16 C17 C15 121.6(3) 2_546 .
N1 C10 C11 123.8(3) . .
C10 C11 C12 119.7(3) . .
C17 C16 C15 121.4(3) 2_546 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 C4 1.244(3) .
O7 Co1 2.3333(19) 1_655
O8 C4 1.274(3) .
O8 Co2 2.0904(16) .
O8 Co1 2.1056(16) 1_655
C4 C5 1.519(3) .
O5 C3 1.244(3) .
O5 Co3 2.0762(17) .
O6 C3 1.253(3) .
O6 Co2 2.0704(15) .
C3 C9 1.534(3) .
C9 C8 1.559(3) .
C9 C5 1.576(3) .
O4 C2 1.257(3) .
O4 Co1 2.0439(17) 2_655
O3 C2 1.269(3) .
O3 Co2 2.0703(16) .
C2 C8 1.515(3) .
C8 C7 1.554(3) .
Co1 O4 2.0439(17) 2_655
Co1 N1 2.068(2) .
Co1 O2 2.0783(18) .
Co1 O8 2.1056(16) 1_455
Co1 O1 2.2254(19) .
Co1 O7 2.3332(19) 1_455
Co1 C1 2.492(2) .
Co2 O3 2.0703(16) 2_755
Co2 O6 2.0705(15) 2_755
Co2 O8 2.0904(16) 2_755
Co3 O5 2.0762(17) 2_865
Co3 O9 2.0953(19) 2_865
Co3 O9 2.0953(19) .
Co3 O10 2.1311(17) 2_865
Co3 O10 2.1311(17) .
C1 O1 1.243(3) .
C1 O2 1.258(3) .
C1 C7 1.511(3) .
C7 C6 1.518(3) .
C6 C5 1.546(3) .
N1 C10 1.337(3) .
N1 C14 1.338(3) .
C15 C17 1.388(4) .
C15 C16 1.386(4) .
C15 C12 1.490(3) .
C12 C13 1.381(4) .
C12 C11 1.389(4) .
C13 C14 1.378(4) .
C17 C16 1.375(4) 2_546
C10 C11 1.376(4) .
C16 C17 1.374(4) 2_546
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.006 0.006 0.500 230 77 ' '
