#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:24:29 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246485.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_7246485
loop_
_publ_author_name
'Zou, Huiqi'
'Li, Rongyun'
'Ding, Li'
'Lu, Jing'
'Tian, Haiquan'
'Yan, Hui'
'Liu, Houting'
'Wang, Suna'
'Li, Yunwu'
_publ_section_title
;
 Three isostructural MOFs based on different metal cations: proton
 conductivities and SC--SC transformation leading to magnetic changes
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2755
_journal_page_last               2766
_journal_paper_doi               10.1039/D3CE00046J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C11.5 H14 Co O7'
_chemical_formula_weight         323.16
_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                113.496(15)
_cell_angle_beta                 90.956(15)
_cell_angle_gamma                90.157(14)
_cell_formula_units_Z            2
_cell_length_a                   7.6366(15)
_cell_length_b                   8.6040(13)
_cell_length_c                   10.0667(16)
_cell_measurement_reflns_used    666
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8530
_cell_measurement_theta_min      4.7830
_cell_volume                     606.48(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3600
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         4.79
_exptl_absorpt_coefficient_mu    11.401
_exptl_absorpt_correction_T_max  0.3669
_exptl_absorpt_correction_T_min  0.3416
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2143
_refine_ls_number_restraints     409
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0661
_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)+(0.1214P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                1313
_reflns_number_total             2143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce00046j1.cif
_cod_data_source_block           exp_10623
_cod_depositor_comments
'Adding full bibliography for 7246482--7246485.cif.'
_cod_original_cell_volume        606.47(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C11.50 H14 Co O7'
_cod_database_code               7246485
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.46336(15) 0.33666(12) 0.09877(10) 0.0374(4) Uani 1 1 d U . .
O1 O 0.6858(7) 0.1845(5) 0.0287(5) 0.0528(14) Uani 1 1 d U . .
H1D H 0.6417 0.0691 -0.0040 0.063 Uiso 1 1 d R . .
O2 O 0.2450(7) 0.5032(6) 0.1441(5) 0.0508(13) Uani 1 1 d U . .
H2E H 0.3096 0.5852 0.1472 0.061 Uiso 1 1 d R . .
O3 O 0.5373(6) 0.6458(5) 0.6845(5) 0.0402(11) Uani 1 1 d U . .
O4 O 0.6710(6) 0.8608(5) 0.8498(4) 0.0394(11) Uani 1 1 d U . .
O5 O 0.6277(6) 0.5379(5) 0.1573(4) 0.0413(11) Uani 1 1 d U . .
O6 O 0.6092(6) 0.7705(5) 0.1131(4) 0.0403(11) Uani 1 1 d U . .
O7 O 0.8319(6) 1.2330(5) 0.5886(4) 0.0383(11) Uani 1 1 d U . .
C1 C 0.8407(12) 0.1853(9) 0.1036(8) 0.060(2) Uani 1 1 d U . .
H1A H 0.8524 0.2908 0.1865 0.091 Uiso 1 1 calc R . .
H1B H 0.9382 0.1722 0.0411 0.091 Uiso 1 1 calc R . .
H1C H 0.8385 0.0935 0.1348 0.091 Uiso 1 1 calc R . .
C3 C 0.6244(8) 0.7829(7) 0.7193(7) 0.0317(14) Uani 1 1 d U . .
C4 C 0.6304(9) 0.6958(7) 0.1977(6) 0.0355(14) Uani 1 1 d U . .
C5 C 0.6699(9) 0.8035(7) 0.3545(6) 0.0325(13) Uani 1 1 d U . .
C6 C 0.6366(9) 0.7437(7) 0.4604(6) 0.0324(13) Uani 1 1 d U . .
H6 H 0.5934 0.6340 0.4339 0.039 Uiso 1 1 calc R . .
C7 C 0.6670(9) 0.8452(7) 0.6057(7) 0.0335(14) Uani 1 1 d U . .
C8 C 0.7366(9) 1.0073(8) 0.6446(7) 0.0367(14) Uani 1 1 d U . .
H8 H 0.7618 1.0748 0.7414 0.044 Uiso 1 1 calc R . .
C9 C 0.7682(9) 1.0680(7) 0.5384(7) 0.0341(14) Uani 1 1 d U . .
C10 C 0.7319(9) 0.9696(7) 0.3937(7) 0.0363(14) Uani 1 1 d U . .
H10 H 0.7483 1.0131 0.3238 0.044 Uiso 1 1 calc R . .
C11 C 0.8762(9) 1.2971(7) 0.4793(7) 0.0381(15) Uani 1 1 d U . .
H11A H 0.7708 1.3115 0.4306 0.046 Uiso 1 1 calc R . .
H11B H 0.9516 1.2179 0.4076 0.046 Uiso 1 1 calc R . .
C12 C 0.9699(9) 1.4663(7) 0.5558(7) 0.0388(16) Uani 1 1 d U . .
H12A H 1.0705 1.4524 0.6101 0.047 Uiso 1 1 calc R . .
H12B H 0.8916 1.5467 0.6234 0.047 Uiso 1 1 calc R . .
C2 C 0.094(2) 0.5120(19) 0.0783(17) 0.056(5) Uani 0.52(2) 1 d PU . .
H2A H 0.0321 0.6118 0.1381 0.084 Uiso 0.50 1 calc PR . .
H2B H 0.0233 0.4135 0.0631 0.084 Uiso 0.50 1 calc PR . .
H2C H 0.1173 0.5168 -0.0133 0.084 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
_geom_angle_publ_flag
O5 Co1 O6 116.24(18) . 2_665 ?
O5 Co1 O1 86.8(2) . . ?
O6 Co1 O1 83.87(19) 2_665 . ?
O5 Co1 O2 89.80(19) . . ?
O6 Co1 O2 90.54(19) 2_665 . ?
O1 Co1 O2 171.3(2) . . ?
O5 Co1 O3 90.62(17) . 2_666 ?
O6 Co1 O3 153.14(17) 2_665 2_666 ?
O1 Co1 O3 98.1(2) . 2_666 ?
O2 Co1 O3 89.91(19) . 2_666 ?
O5 Co1 O4 149.94(17) . 2_666 ?
O6 Co1 O4 93.33(16) 2_665 2_666 ?
O1 Co1 O4 91.41(19) . 2_666 ?
O2 Co1 O4 95.52(18) . 2_666 ?
O3 Co1 O4 59.91(15) 2_666 2_666 ?
C1 O1 Co1 129.6(4) . . ?
C2 O2 Co1 137.0(8) . . ?
C3 O3 Co1 92.8(4) . 2_666 ?
C3 O4 Co1 89.0(3) . 2_666 ?
C4 O5 Co1 142.5(5) . . ?
C4 O6 Co1 126.8(4) . 2_665 ?
C9 O7 C11 116.7(5) . . ?
O4 C3 O3 118.3(5) . . ?
O4 C3 C7 122.5(5) . . ?
O3 C3 C7 119.2(5) . . ?
O5 C4 O6 123.9(6) . . ?
O5 C4 C5 118.4(5) . . ?
O6 C4 C5 117.6(5) . . ?
C6 C5 C10 119.9(6) . . ?
C6 C5 C4 120.8(5) . . ?
C10 C5 C4 119.2(5) . . ?
C7 C6 C5 120.9(5) . . ?
C6 C7 C8 119.4(6) . . ?
C6 C7 C3 120.6(5) . . ?
C8 C7 C3 120.0(6) . . ?
C9 C8 C7 119.7(6) . . ?
O7 C9 C8 115.3(5) . . ?
O7 C9 C10 123.6(5) . . ?
C8 C9 C10 121.1(5) . . ?
C9 C10 C5 118.9(5) . . ?
O7 C11 C12 107.7(5) . . ?
C11 C12 C12 109.8(7) . 2_786 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.017(4) . ?
Co1 O6 2.024(4) 2_665 ?
Co1 O1 2.101(5) . ?
Co1 O2 2.135(5) . ?
Co1 O3 2.126(4) 2_666 ?
Co1 O4 2.218(4) 2_666 ?
O1 C1 1.391(9) . ?
O2 C2 1.339(15) . ?
O3 C3 1.270(7) . ?
O3 Co1 2.126(4) 2_666 ?
O4 C3 1.257(7) . ?
O4 Co1 2.218(4) 2_666 ?
O5 C4 1.254(7) . ?
O6 C4 1.263(7) . ?
O6 Co1 2.024(4) 2_665 ?
O7 C9 1.387(7) . ?
O7 C11 1.458(7) . ?
C3 C7 1.483(8) . ?
C4 C5 1.502(8) . ?
C5 C6 1.383(8) . ?
C5 C10 1.401(7) . ?
C6 C7 1.388(8) . ?
C7 C8 1.392(8) . ?
C8 C9 1.388(9) . ?
C9 C10 1.385(8) . ?
C11 C12 1.518(8) . ?
C12 C12 1.532(12) 2_786 ?
