A dynamic microporous magnet exhibiting room-temperature thermal hysteresis, variable magnetic ordering temperatures and highly selective adsorption for CO2
Liu, Zhong-Yi; Zhao, Hong; Song, Wei-Chao; Wang, Xiu-Guang; Liu, Zheng-Yu; Zhao, Xiao-Jun; Yang, En-Cui; Journal of Materials Chemistry C 7 (2019) 218–; doi:10.1039/C8TC03356K

data_7237473
_publ_section_title
;
 A dynamic microporous magnet exhibiting room-temperature thermal
 hysteresis, variable magnetic ordering temperatures and highly selective
 adsorption for CO2
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              218
_journal_paper_doi               10.1039/C8TC03356K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '0.25(C96 H80 Co20 N88 O48)'
_chemical_formula_sum            'C24 H20 Co5 N22 O12'
_chemical_formula_weight         1103.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-21 deposited with the CCDC.
2018-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.282(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.241(3)
_cell_length_b                   13.4188(13)
_cell_length_c                   17.268(2)
_cell_measurement_reflns_used    1541
_cell_measurement_temperature    383.00(10)
_cell_measurement_theta_max      23.8260
_cell_measurement_theta_min      3.6420
_cell_volume                     5086.1(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      383.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -34.00   79.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0602   19.0000 -180.0000 113

  2 omega  -73.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.1383  -19.0000  150.0000 97

  3 omega  -87.00  -60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.1383 -178.0000   30.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0169709000
_diffrn_orient_matrix_UB_12      -0.0255196000
_diffrn_orient_matrix_UB_13      -0.0252735000
_diffrn_orient_matrix_UB_21      0.0165582000
_diffrn_orient_matrix_UB_22      -0.0252156000
_diffrn_orient_matrix_UB_23      0.0327239000
_diffrn_orient_matrix_UB_31      -0.0219536000
_diffrn_orient_matrix_UB_32      -0.0388294000
_diffrn_orient_matrix_UB_33      -0.0047028000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12711
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.559
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_colour_primary    Purple
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
TITL A150126B_1C 2/c00      R = 0.07
CELL   22.2410   13.4188   17.2680     90.00     99.28     90.00
SPGR C2/c
Q101 0.310 0.224 0.021 !       1.34 eA-3
Q102 0.684 0.129 0.496 !       1.23 eA-3
C103 0.288 0.203 0.486 !       1.22 eA-3
Q104 0.522 0.165 0.047 !       1.17 eA-3
C105 0.829 0.262 0.010 !       1.17 eA-3
Q106 0.639 0.175 0.439 !       1.16 eA-3
C107 0.798 0.081 0.123 !       1.00 eA-3
C108 0.227 0.128 0.496 !       0.97 eA-3
Q109 0.017 0.437 0.314 !       0.96 eA-3
Q110 0.515 0.244 0.064 !       0.94 eA-3
Q111 0.554 0.165 0.284 !       0.93 eA-3
;
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2525
_reflns_number_total             4475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03356k2.cif
_cod_data_source_block           a150126b_1_383_00_sq
_cod_original_cell_volume        5086.0(10)
_cod_database_code               7237473
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N Co'
_shelx_estimated_absorpt_t_max   0.788
_shelx_estimated_absorpt_t_min   0.754
_reflns_odcompleteness_completeness 87.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.39
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid bond restraints
 N9, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N10, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(N10) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B), N9(H9A,H9B), N10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'