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_7237472
_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         'C12 H11 Co2.5 N11 O6.5'
_chemical_formula_sum            'C12 H11 Co2.5 N11 O6.5'
_chemical_formula_weight         560.64
_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                 97.990(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.0340(5)
_cell_length_b                   13.5207(3)
_cell_length_c                   16.9997(4)
_cell_measurement_reflns_used    4318
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0520
_cell_measurement_theta_min      4.4890
_cell_volume                     5015.3(2)
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -46.00   14.00   1.0000    1.8600
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -120.0000 60

  2 omega  -44.00  -18.00   1.0000    1.8600
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -150.0000 26

  3 omega -114.00  -15.00   1.0000    1.8600
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000 -150.0000 99

  4 omega   24.00   64.00   1.0000    1.8600
omega____ theta____ kappa____ phi______ frames
    -       43.1514 -125.0000  120.0000 40

  5 omega   37.00   98.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000 -120.0000 61

  6 omega   59.00   90.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000 -180.0000 31

  7 omega   34.00   83.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000   90.0000 49

  8 omega   34.00   83.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  -60.0000 49

  9 omega   55.00   85.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  -30.0000 30

 10 omega   95.00  120.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  125.0000  120.0000 25

 11 omega  137.00  169.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  125.0000  120.0000 32

 12 omega   37.00   97.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000   30.0000 60

 13 omega   88.00  178.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351   30.0000  120.0000 90
;
_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      -0.0224750000
_diffrn_orient_matrix_UB_12      -0.0061660000
_diffrn_orient_matrix_UB_13      -0.0898022000
_diffrn_orient_matrix_UB_21      0.0473714000
_diffrn_orient_matrix_UB_22      0.0789118000
_diffrn_orient_matrix_UB_23      -0.0154869000
_diffrn_orient_matrix_UB_31      0.0472854000
_diffrn_orient_matrix_UB_32      -0.0819889000
_diffrn_orient_matrix_UB_33      -0.0081780000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.846
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17911
_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    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
TITL A151020D  C 2/c        R = 0.09
CELL   22.0340   13.5207   16.9997     90.00     97.99     90.00
SPGR C2/c
C101 0.844 0.240 0.189 !       3.53 eA-3
C102 0.656 0.296 0.046 !       2.23 eA-3
C103 0.828 0.444 0.101 !       2.00 eA-3
C104 0.228 0.085 0.473 !       1.51 eA-3
C105 0.373 0.438 0.077 !       1.44 eA-3
C106 0.320 0.389 0.067 !       1.43 eA-3
C107 0.631 0.055 0.018 !       1.39 eA-3
Q108 0.936 0.128 0.085 !       1.36 eA-3
Q109 0.306 0.226 0.018 !       1.34 eA-3
Q110 0.484 0.272 0.432 !       1.28 eA-3
C111 0.133 0.394 0.494 !       1.20 eA-3
C112 0.782 0.401 0.120 !       1.14 eA-3
C113 0.563 0.446 0.468 !       1.08 eA-3
Q114 0.344 0.154 0.465 !       1.08 eA-3
Q115 0.109 0.275 0.265 !       1.04 eA-3
C116 0.390 0.455 0.036 !       1.04 eA-3
C117 0.783 0.371 0.168 !       1.01 eA-3
Q118 0.943 0.137 0.185 !       0.95 eA-3
Q119 0.257 0.170 0.357 !       0.94 eA-3
Q120 0.805 0.468 0.343 !       0.94 eA-3
C121 0.135 0.304 0.339 !       0.91 eA-3
Q122 0.281 0.234 0.325 !       0.89 eA-3
C123 0.336 0.478 0.127 !       0.87 eA-3
C124 0.795 0.029 0.485 !       0.86 eA-3
C125 0.351 0.497 0.015 !       0.83 eA-3
Q126 0.665 0.104 0.288 !       0.83 eA-3
Q127 0.482 0.160 0.449 !       0.81 eA-3
Q128 0.273 0.184 0.378 !       0.80 eA-3
Q129 0.251 0.139 0.216 !       0.80 eA-3
Q130 0.736 0.172 0.187 !       0.79 eA-3
Q131 0.500 0.109 0.256 !       0.79 eA-3
Q132 0.201 0.437 0.240 !       0.77 eA-3
C133 0.579 0.495 0.016 !       0.77 eA-3
Q134 0.743 0.341 0.136 !       0.76 eA-3
C135 0.236 0.024 0.469 !       0.75 eA-3
Q136 0.087 0.231 0.101 !       0.74 eA-3
C137 0.679 0.500 0.416 !       0.73 eA-3
C138 0.182 0.059 0.374 !       0.73 eA-3
C139 0.165 0.216 0.455 !       0.73 eA-3
C140 0.828 0.020 0.058 !       0.73 eA-3
Q141 0.147 0.084 0.468 !       0.73 eA-3
C142 0.305 0.371 0.483 !       0.72 eA-3
Q143 0.186 0.615 0.485 !       0.72 eA-3
Q144 0.686 0.115 0.485 !       0.72 eA-3
C145 0.696 0.079 0.029 !       0.70 eA-3
Q146 0.367 0.384 0.430 !       0.70 eA-3
C147 0.172 0.147 0.481 !       0.68 eA-3
Q148 0.656 0.304 0.210 !       0.66 eA-3
Q149 0.188 0.131 0.359 !       0.66 eA-3
Q150 0.810 0.455 0.224 !       0.66 eA-3
C151 0.172 0.343 0.328 !       0.66 eA-3
C152 0.292 0.344 0.433 !       0.65 eA-3
C153 0.220 0.249 0.504 !       0.65 eA-3
Q154 0.954 0.393 0.114 !       0.64 eA-3
Q155 0.157 0.058 0.159 !       0.64 eA-3
Q156 0.290 0.114 0.465 !       0.63 eA-3
Q157 0.843 0.067 0.347 !       0.63 eA-3
Q158 0.304 0.185 0.231 !       0.62 eA-3
Q159 0.009 0.458 0.312 !       0.62 eA-3
Q160 0.132 0.190 0.035 !       0.61 eA-3
Q161 0.984 0.454 0.109 !       0.61 eA-3
Q162 0.602 0.343 0.388 !       0.61 eA-3
Q163 0.266 0.124 0.398 !       0.60 eA-3
Q164 0.283 0.228 0.059 !       0.60 eA-3
Q165 0.992 0.315 0.357 !       0.59 eA-3
Q166 0.865 0.158 0.344 !       0.59 eA-3
Q167 0.735 0.040 0.096 !       0.59 eA-3
C168 0.179 0.159 0.418 !       0.59 eA-3
C169 0.266 0.310 0.479 !       0.58 eA-3
Q170 0.445 0.466 0.248 !       0.58 eA-3
C171 0.118 0.111 0.003 !       0.58 eA-3
Q172 0.088 0.288 0.037 !       0.58 eA-3
Q173 0.758 0.485 0.441 !       0.58 eA-3
Q174 0.126 0.232 0.159 !       0.58 eA-3
Q175 0.101 0.095 0.149 !       0.57 eA-3
Q176 0.303 0.172 0.360 !       0.57 eA-3
Q177 0.713 0.114 0.179 !       0.56 eA-3
C178 0.143 0.279 0.442 !       0.56 eA-3
Q179 0.548 0.159 0.400 !       0.56 eA-3
Q180 0.899 0.449 0.201 !       0.56 eA-3
Q181 0.907 0.356 0.374 !       0.55 eA-3
Q182 0.648 0.236 0.279 !       0.55 eA-3
Q183 0.009 0.308 0.212 !       0.54 eA-3
Q184 0.226 0.121 0.402 !       0.54 eA-3
Q185 0.010 0.074 0.009 !       0.54 eA-3
Q186 0.257 0.426 0.351 !       0.54 eA-3
Q187 0.898 0.377 0.194 !       0.53 eA-3
Q188 0.345 0.181 0.136 !       0.53 eA-3
Q189 0.569 0.120 0.483 !       0.53 eA-3
Q190 0.798 0.032 0.164 !       0.53 eA-3
Q191 0.740 0.254 0.076 !       0.52 eA-3
C192 0.624 0.453 0.016 !       0.52 eA-3
Q193 0.991 0.390 0.189 !       0.52 eA-3
Q194 0.614 0.185 0.312 !       0.51 eA-3
Q195 0.791 0.111 0.465 !       0.51 eA-3
Q196 0.842 0.270 0.378 !       0.51 eA-3
Q197 0.234 0.486 0.358 !       0.51 eA-3
Q198 0.376 0.071 0.310 !       0.51 eA-3
C199 0.799 0.142 0.053 !       0.51 eA-3
;
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+2.2383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3239
_reflns_number_total             4477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03356k2.cif
_cod_data_source_block           a151020d_sq
_cod_original_formula_sum        'C12 H11 Co2.50 N11 O6.50'
_cod_database_code               7237472
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.176
_shelx_estimated_absorpt_t_min   0.136
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N10) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(N5) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O4) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O7W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O7W(0.5) H7WA(0.5) H7WB(0.5)
4.a Riding coordinates:
 O7W(H7WA,H7WB)
4.b Rotating group:
 N4(H4A,H4B), N5(H5A,H5B), N10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8)
4.d X=CH2 refined with riding coordinates:
 N9(H9A,H9B)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'