Highly Selective Gaseous and Liquid-Phase Separation over a Novel Cobalt(II) Metal-Organic Framework.
Duan, Jingui; Yan, Rui; Qin, Linlin; Wang, Yong; Wen, Lili; Cheng, Shaoxiao; Xu, Hui; Feng, Pingyun; ACS applied materials & interfaces 10 (2018) 23009–23017; doi:10.1021/acsami.8b02714

data_4515301
_publ_section_title
;
 Highly Selective Gaseous and Liquid-Phase Separation over a Novel
 Cobalt(II) Metal-Organic Framework.
;
_journal_issue                   27
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              23009
_journal_page_last               23017
_journal_paper_doi               10.1021/acsami.8b02714
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C81 H60 Co4 N8 O24'
_chemical_formula_sum            'C81 H60 Co4 N8 O24'
_chemical_formula_weight         1765.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-09-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1550(9)
_cell_length_b                   15.9078(7)
_cell_length_c                   44.217(3)
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    172.6
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     11363.3(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      172.6
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            47926
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         1.561
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_description       block
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         10213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0909P)^2^+16.7919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6710
_reflns_number_total             10213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b02714_si_001.cif
_cod_data_source_block           t_sq
_cod_original_cell_volume        11363.4(10)
_cod_database_code               4515301
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.884
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C21(H21A,H21B), C34(H34A,H34B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C16(H16),
 C18(H18), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30),
  C32(H32), C33(H33), C37(H37), C38(H38), C40(H40), C41(H41)
;
_shelx_res_checksum              37611
_shelx_hkl_checksum              72183
_shelx_fab_checksum              31930
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'