#------------------------------------------------------------------------------
#$Date: 2019-11-18 12:21:31 +0200 (Mon, 18 Nov 2019) $
#$Revision: 230989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235169.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_7235169
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, C2 H6 O '
_chemical_formula_sum            'C16 H14 Co3 N6 O7'
_chemical_formula_weight         579.12
_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                 94.040(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.280(3)
_cell_length_b                   11.9163(18)
_cell_length_c                   11.0923(17)
_cell_measurement_reflns_used    1450
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.80
_cell_volume                     2410.2(7)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6359
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.176
_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     163
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                1960
_reflns_number_total             2387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-1064.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2410.3(6)
_cod_original_sg_symbol_Hall     ' -C 2yc  '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7235169
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 0.5000 0.39937(6) 0.2500 0.01715(17) Uani 1 2 d S . .
Co2 Co 0.57704(3) 0.43290(5) -0.00434(4) 0.02031(14) Uani 1 1 d . . .
C1 C 0.6300(2) 0.2600(4) 0.1676(3) 0.0255(9) Uani 1 1 d . . .
C2 C 0.6956(2) 0.1942(4) 0.2214(3) 0.0269(10) Uani 1 1 d . . .
C3 C 0.7508(2) 0.1618(4) 0.1500(3) 0.0256(10) Uani 1 1 d . . .
H3 H 0.7485 0.1765 0.0675 0.031 Uiso 1 1 calc R . .
C4 C 0.8106(2) 0.1053(4) 0.2086(3) 0.0227(9) Uani 1 1 d . . .
C5 C 0.8130(2) 0.0813(4) 0.3308(3) 0.0257(10) Uani 1 1 d . . .
C6 C 0.7572(2) 0.1140(4) 0.4035(4) 0.0347(12) Uani 1 1 d . . .
H6 H 0.7594 0.0988 0.4860 0.042 Uiso 1 1 calc R . .
C7 C 0.6992(2) 0.1696(4) 0.3460(4) 0.0376(12) Uani 1 1 d . . .
H7 H 0.6606 0.1920 0.3909 0.045 Uiso 1 1 calc R . .
C8 C 0.4193(9) 0.1352(17) 0.7330(12) 0.522(5) Uani 0.50 1 d PDU . .
C9 C 0.4579(14) 0.1481(16) 0.8486(15) 0.347(4) Uani 0.50 1 d PDU . .
N1 N 0.87299(18) 0.0622(3) 0.1652(3) 0.0244(8) Uani 1 1 d . . .
N2 N 0.91108(16) 0.0160(3) 0.2589(3) 0.0241(8) Uani 1 1 d . . .
N3 N 0.87712(17) 0.0258(3) 0.3602(3) 0.0237(8) Uani 1 1 d . . .
O1 O 0.47979(14) 0.4144(2) 0.0667(2) 0.0211(6) Uani 1 1 d D . .
O2 O 0.63150(15) 0.2941(3) 0.0588(2) 0.0311(7) Uani 1 1 d . . .
O3 O 0.57891(15) 0.2760(3) 0.2353(3) 0.0330(8) Uani 1 1 d . . .
O4 O 0.4815(10) 0.2477(10) 0.8901(11) 0.304(8) Uani 0.50 1 d PD . .
H1 H 0.4567(18) 0.355(2) 0.047(5) 0.068(19) Uiso 1 1 d D . .
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 169.97(16) . 2_655
O1 Co1 O3 93.57(11) . 2_655
O1 Co1 O3 93.54(11) 2_655 2_655
O1 Co1 O3 93.54(11) . .
O1 Co1 O3 93.57(11) 2_655 .
O3 Co1 O3 89.71(17) 2_655 .
O1 Co1 N2 84.53(11) . 3_455
O1 Co1 N2 88.98(11) 2_655 3_455
O3 Co1 N2 85.54(13) 2_655 3_455
O3 Co1 N2 174.75(12) . 3_455
O1 Co1 N2 88.98(11) . 4_655
O1 Co1 N2 84.53(11) 2_655 4_655
O3 Co1 N2 174.75(12) 2_655 4_655
O3 Co1 N2 85.54(13) . 4_655
N2 Co1 N2 99.28(19) 3_455 4_655
O1 Co2 O2 101.62(11) . .
O1 Co2 N1 143.29(12) . 7_655
O2 Co2 N1 94.89(12) . 7_655
O1 Co2 N3 94.42(11) . 4_655
O2 Co2 N3 90.42(13) . 4_655
N1 Co2 N3 118.20(13) 7_655 4_655
O1 Co2 O1 78.52(11) . 5_665
O2 Co2 O1 177.93(11) . 5_665
N1 Co2 O1 86.12(12) 7_655 5_665
N3 Co2 O1 87.51(12) 4_655 5_665
O3 C1 O2 125.8(4) . .
O3 C1 C2 116.3(3) . .
O2 C1 C2 117.9(3) . .
C3 C2 C7 121.3(4) . .
C3 C2 C1 120.5(3) . .
C7 C2 C1 118.2(4) . .
C2 C3 C4 116.4(3) . .
C2 C3 H3 121.8 . .
C4 C3 H3 121.8 . .
N1 C4 C5 107.4(3) . .
N1 C4 C3 131.1(3) . .
C5 C4 C3 121.5(3) . .
N3 C5 C4 107.5(3) . .
N3 C5 C6 130.2(4) . .
C4 C5 C6 122.3(4) . .
C7 C6 C5 116.0(4) . .
C7 C6 H6 122.0 . .
C5 C6 H6 122.0 . .
C6 C7 C2 122.5(4) . .
C6 C7 H7 118.7 . .
C2 C7 H7 118.7 . .
O4 C9 C8 122.2(14) . .
N2 N1 C4 106.5(3) . .
N2 N1 Co2 116.7(2) . 7_655
C4 N1 Co2 136.5(3) . 7_655
N3 N2 N1 112.1(3) . .
N3 N2 Co1 119.8(2) . 3_545
N1 N2 Co1 126.1(2) . 3_545
N2 N3 C5 106.6(3) . .
N2 N3 Co2 114.7(2) . 4_645
C5 N3 Co2 137.4(3) . 4_645
Co2 O1 Co1 107.25(12) . .
Co2 O1 Co2 101.48(11) . 5_665
Co1 O1 Co2 115.84(12) . 5_665
Co2 O1 H1 115(3) . .
Co1 O1 H1 104(4) . .
Co2 O1 H1 113(3) 5_665 .
C1 O2 Co2 122.9(3) . .
C1 O3 Co1 134.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.049(3) .
Co1 O1 2.049(3) 2_655
Co1 O3 2.074(3) 2_655
Co1 O3 2.074(3) .
Co1 N2 2.146(3) 3_455
Co1 N2 2.146(3) 4_655
Co2 O1 2.007(3) .
Co2 O2 2.030(3) .
Co2 N1 2.061(3) 7_655
Co2 N3 2.072(3) 4_655
Co2 O1 2.183(3) 5_665
C1 O3 1.254(5) .
C1 O2 1.275(5) .
C1 C2 1.520(6) .
C2 C3 1.382(5) .
C2 C7 1.410(6) .
C3 C4 1.403(5) .
C3 H3 0.9300 .
C4 N1 1.369(5) .
C4 C5 1.383(5) .
C5 N3 1.365(5) .
C5 C6 1.398(6) .
C6 C7 1.370(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.428(10) .
C9 O4 1.333(16) .
N1 N2 1.329(4) .
N1 Co2 2.061(3) 7_655
N2 N3 1.327(4) .
N2 Co1 2.146(3) 3_545
N3 Co2 2.072(3) 4_645
O1 Co2 2.183(3) 5_665
O1 H1 0.843(18) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O4 0.843(18) 2.23(4) 2.792(11) 124(4) 1_554
