#------------------------------------------------------------------------------
#$Date: 2019-11-18 12:21:31 +0200 (Mon, 18 Nov 2019) $
#$Revision: 230989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235167.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_7235167
loop_
_publ_author_name
'Chengfang Qiao'
'Lin Sun'
'Sheng Zhang'
'Ping Liu'
'Liangliang Chang'
'Chunsheng Zhou'
'Qing Wei'
'Sanping Chen'
'Shengli Gao'
_publ_section_title
;
 Pore-size-tuned host-guest interactions in Co-MOFs via in situ
 microcalorimetry: adsorption and magnetism
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1064
_journal_page_last               1073
_journal_paper_doi               10.1039/C6TC05082D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C14 H8 Co3 N6 O6, 4(H2 O) '
_chemical_formula_sum            'C14 H16 Co3 N6 O10'
_chemical_formula_weight         605.12
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.251(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.373(9)
_cell_length_b                   11.523(6)
_cell_length_c                   11.034(5)
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.84
_cell_volume                     2330(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5208
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.229
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.231
_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     151
_refine_ls_number_reflns         1961
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.191
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2200P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2521
_refine_ls_wR_factor_ref         0.2833
_reflns_number_gt                1501
_reflns_number_total             1961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-1064.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7235167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.0000 0.89567(9) 0.2500 0.0165(3) Uani 1 2 d S . .
Co2 Co 0.07530(4) 0.93022(7) -0.00715(6) 0.0216(2) Uani 1 1 d . . .
C1 C 0.1280(3) 0.7522(5) 0.1658(5) 0.0243(15) Uani 1 1 d . . .
C2 C 0.1954(3) 0.6876(5) 0.2210(5) 0.0239(14) Uani 1 1 d . . .
C3 C 0.2004(3) 0.6651(7) 0.3469(5) 0.0367(18) Uani 1 1 d . . .
H3 H 0.1614 0.6881 0.3936 0.044 Uiso 1 1 calc R . .
C4 C 0.2595(3) 0.6114(6) 0.4035(5) 0.0305(17) Uani 1 1 d . . .
H4 H 0.2633 0.5973 0.4886 0.037 Uiso 1 1 calc R . .
C5 C 0.3131(3) 0.5791(5) 0.3311(5) 0.0259(16) Uani 1 1 d . . .
C6 C 0.3105(3) 0.6019(5) 0.2085(5) 0.0245(15) Uani 1 1 d . . .
C7 C 0.2498(3) 0.6591(5) 0.1495(5) 0.0223(14) Uani 1 1 d . . .
H7 H 0.2472 0.6765 0.0651 0.027 Uiso 1 1 calc R . .
N1 N 0.3771(2) 0.5238(4) 0.3615(4) 0.0199(11) Uani 1 1 d . . .
N2 N 0.4115(2) 0.5131(4) 0.2600(4) 0.0189(11) Uani 1 1 d . . .
N3 N 0.3728(3) 0.5595(4) 0.1661(4) 0.0209(12) Uani 1 1 d . . .
O1 O -0.0204(2) 0.9136(4) 0.0676(3) 0.0198(10) Uani 1 1 d D . .
H1 H -0.0425(3) 0.8572(6) 0.0380(4) 0.030 Uiso 1 1 d RD . .
O2 O 0.0777(2) 0.7672(4) 0.2335(4) 0.0282(11) Uani 1 1 d . . .
O3 O 0.1303(2) 0.7862(4) 0.0570(3) 0.0276(11) Uani 1 1 d . . .
O4 O 0.9611(12) 0.712(3) 0.8719(16) 0.401(7) Uani 1 1 d U . .
O5 O 0.1201(18) 0.616(2) 0.812(2) 0.477(8) Uani 1 1 d U . .
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
O1 Co1 O1 168.3(2) 2 .
O1 Co1 O2 93.63(16) 2 2
O1 Co1 O2 94.69(16) . 2
O1 Co1 O2 94.69(16) 2 .
O1 Co1 O2 93.63(16) . .
O2 Co1 O2 88.9(2) 2 .
O1 Co1 N2 88.25(15) 2 3_455
O1 Co1 N2 84.32(16) . 3_455
O2 Co1 N2 85.17(17) 2 3_455
O2 Co1 N2 173.54(17) . 3_455
O1 Co1 N2 84.32(16) 2 4
O1 Co1 N2 88.25(16) . 4
O2 Co1 N2 173.54(17) 2 4
O2 Co1 N2 85.17(17) . 4
N2 Co1 N2 100.9(3) 3_455 4
O1 Co2 O3 101.88(16) . .
O1 Co2 N3 146.17(17) . 7_565
O3 Co2 N3 95.34(17) . 7_565
O1 Co2 N1 93.61(17) . 4
O3 Co2 N1 89.12(18) . 4
N3 Co2 N1 115.74(18) 7_565 4
O1 Co2 O1 78.57(17) . 5_575
O3 Co2 O1 177.19(16) . 5_575
N3 Co2 O1 85.64(17) 7_565 5_575
N1 Co2 O1 88.08(17) 4 5_575
O2 C1 O3 127.3(5) . .
O2 C1 C2 116.3(5) . .
O3 C1 C2 116.3(5) . .
C7 C2 C3 122.1(5) . .
C7 C2 C1 119.6(5) . .
C3 C2 C1 118.2(5) . .
C4 C3 C2 121.8(6) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C5 C4 C3 116.2(5) . .
C5 C4 H4 121.9 . .
C3 C4 H4 121.9 . .
N1 C5 C4 129.2(5) . .
N1 C5 C6 107.5(5) . .
C4 C5 C6 123.3(6) . .
N3 C6 C5 107.5(5) . .
N3 C6 C7 131.6(5) . .
C5 C6 C7 120.8(5) . .
C2 C7 C6 115.7(5) . .
C2 C7 H7 122.2 . .
C6 C7 H7 122.2 . .
N2 N1 C5 106.9(4) . .
N2 N1 Co2 113.9(3) . 4_545
C5 N1 Co2 138.0(4) . 4_545
N3 N2 N1 111.0(4) . .
N3 N2 Co1 125.8(3) . 3_545
N1 N2 Co1 121.0(3) . 3_545
N2 N3 C6 107.0(4) . .
N2 N3 Co2 115.6(3) . 7_565
C6 N3 Co2 136.7(4) . 7_565
Co2 O1 Co1 108.34(17) . .
Co2 O1 Co2 101.43(17) . 5_575
Co1 O1 Co2 116.20(18) . 5_575
Co2 O1 H1 109.6 . .
Co1 O1 H1 111.4 . .
Co2 O1 H1 109.4 5_575 .
C1 O2 Co1 134.3(4) . .
C1 O3 Co2 121.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.030(4) 2
Co1 O1 2.030(4) .
Co1 O2 2.074(4) 2
Co1 O2 2.074(4) .
Co1 N2 2.124(5) 3_455
Co1 N2 2.124(5) 4
Co2 O1 2.006(4) .
Co2 O3 2.042(4) .
Co2 N3 2.061(5) 7_565
Co2 N1 2.074(5) 4
Co2 O1 2.146(4) 5_575
C1 O2 1.242(7) .
C1 O3 1.267(7) .
C1 C2 1.533(8) .
C2 C7 1.359(8) .
C2 C3 1.409(8) .
C3 C4 1.361(9) .
C3 H3 0.9500 .
C4 C5 1.365(9) .
C4 H4 0.9500 .
C5 N1 1.357(8) .
C5 C6 1.375(8) .
C6 N3 1.359(8) .
C6 C7 1.412(8) .
C7 H7 0.9500 .
N1 N2 1.333(6) .
N1 Co2 2.074(4) 4_545
N2 N3 1.326(6) .
N2 Co1 2.124(5) 3_545
N3 Co2 2.061(5) 7_565
O1 Co2 2.146(4) 5_575
O1 H1 0.8211 .
