Stepwise and hysteretic sorption of CO2 in polycatenated metal‒organic frameworks
Chen, Di-Ming; Zhang, Xue-Jing; CrystEngComm 21 (2019) 4696–; doi:10.1039/C9CE00760A

data_7233027
_publ_section_title
;
 Stepwise and hysteretic sorption of CO2 in polycatenated metal--organic
 frameworks
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4696
_journal_paper_doi               10.1039/C9CE00760A
_journal_volume                  21
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C60 H42 Cd2 N6 O10'
_chemical_formula_sum            'C60 H42 Cd2 N6 O10'
_chemical_formula_weight         1231.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc14n1g9
_audit_creation_date             2015-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2019-05-17 deposited with the CCDC.    2019-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.864(5)
_cell_length_b                   17.137(3)
_cell_length_c                   15.838(3)
_cell_measurement_reflns_used    5204
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.3010
_cell_measurement_theta_min      3.5890
_cell_volume                     6152(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(3)
_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     723
_refine_ls_number_reflns         8488
_refine_ls_number_restraints     508
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+12.1985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                7853
_reflns_number_total             8488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00760a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7233027--7233028.cif.'
_cod_original_cell_volume        6151(2)
_cod_database_code               7233027
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H35(0.047) H41(0.04) H51(0.041) H56(0.044) H15(0.024) H16(0.029)
 H21(0.049) H24(0.058) H27(0.05) H37(0.049) H25(0.039) H31(0.036) H4(0.054)
 H5(0.054) H6(0.056) H8(0.055) H23(0.056) H13(0.06) H32(0.045) H3(0.056)
 H14(0.057) H1A(0.056) H1B(0.057) H1D(0.037) H20(0.031) H1I(0.046) H1J(0.047)
 H1K(0.054) H1M(0.044) H1N(0.049) H34(0.042) H1O(0.047) H1P(0.05) H1S(0.04)
 H1U(0.039) H1V(0.039) H0AA(0.16) H0AB(0.16) H0AC(0.16) H1XA(0.129) H1XB(0.129)
 H1XC(0.129) H38A(0.149) H38B(0.149) H38C(0.149)
 Fixed X: H35(0.0772) H41(0.1321) H51(0.0233) H56(-0.0278) H15(0.1893)
 H16(0.1819) H21(0.0088) H24(0.1356) H27(0.0768) H37(-0.0479) H25(0.2787)
 H31(0.243) H4(0.0215) H5(0.0711) H6(0.145) H8(-0.0488) H23(0.2046) H13(0.2737)
 H32(0.0907) H3(0.3762) H14(0.3871) H1A(0.4738) H1B(0.46) H1D(0.5437)
 H20(0.5489) H1I(0.7202) H1J(0.597) H1K(0.6423) H1M(0.7167) H1N(0.5943)
 H34(0.7654) H1O(0.7741) H1P(0.649) H1S(0.3599) H1U(0.3292) H1V(0.1642) H0AA(-
 0.1247) H0AB(-0.1755) H0AC(-0.1772) H1XA(0.4213) H1XB(0.3904) H1XC(0.4289)
 H38A(0.36) H38B(0.391) H38C(0.4172)
 Fixed Y: H35(-0.2154) H41(-0.3261) H51(-0.4493) H56(-0.3346) H15(-0.4254)
 H16(-0.659) H21(-0.6248) H24(-0.7622) H27(-0.8696) H37(-0.7322) H25(-0.6514)
 H31(-0.4336) H4(-0.0055) H5(-0.0179) H6(-0.0151) H8(-0.0192) H23(-0.0469) H13(-
 0.0323) H32(0.0648) H3(-0.093) H14(0.1275) H1A(0.1321) H1B(-0.0959)
 H1D(0.1355) H20(-0.1001) H1I(-0.0679) H1J(-0.1976) H1K(0.3464) H1M(0.1065)
 H1N(0.2358) H34(0.2162) H1O(-0.1788) H1P(-0.3094) H1S(-0.6499) H1U(-0.4363)
 H1V(0.0794) H0AA(0.0342) H0AB(0.0251) H0AC(-0.0231) H1XA(-0.0249) H1XB(-
 0.0604) H1XC(0.0151) H38A(-0.1099) H38B(-0.0667) H38C(-0.0608)
 Fixed Z: H35(-0.324) H41(-0.3065) H51(-0.2478) H56(-0.2556) H15(-0.2651) H16(-
 0.2807) H21(-0.282) H24(-0.2811) H27(-0.2998) H37(-0.3022) H25(-0.2296) H31(-
 0.3364) H4(0.0647) H5(-0.176) H6(-0.0165) H8(-0.0944) H23(0.1307) H13(0.29)
 H32(0.1915) H3(0.4661) H14(0.5013) H1A(0.4947) H1B(0.4548) H1D(0.4631)
 H20(0.4825) H1I(0.4808) H1J(0.4895) H1K(0.4829) H1M(0.4666) H1N(0.4817)
 H34(0.4648) H1O(0.4903) H1P(0.4963) H1S(-0.2514) H1U(-0.344) H1V(0.3464) H0AA(-
 0.5407) H0AB(-0.5142) H0AC(-0.5996) H1XA(0.6773) H1XB(0.7328) H1XC(0.7716)
 H38A(0.6747) H38B(0.7742) H38C(0.7035)
;
_olex2_submission_special_instructions 'No special instructions were received'