Unusual Missing Linkers in an Organosulfonate-Based Primitive‒Cubic (pcu)-Type Metal‒Organic Framework for CO2 Capture and Conversion under Ambient Conditions
Zhang, Guiyang; Yang, Huimin; Fei, Honghan; ACS Catalysis 8 (2018) 2519–; doi:10.1021/acscatal.7b04189

data_4515828
_publ_section_title
;
 Unusual Missing Linkers in an Organosulfonate-Based Primitive--Cubic
 (pcu)-Type Metal--Organic Framework for CO2 Capture and Conversion under
 Ambient Conditions
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              2519
_journal_paper_doi               10.1021/acscatal.7b04189
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         '0.01(C200 H168 Cu8 N32 O56 S16)'
_chemical_formula_sum            'C2.778 H2.333 Cu0.111 N0.444 O0.778 S0.222'
_chemical_formula_weight         68.57
_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'
_audit_creation_date             2017-10-31
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:32:32, GUI svn.r4372)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.936(1)
_cell_angle_gamma                90
_cell_formula_units_Z            72
_cell_length_a                   22.2892(9)
_cell_length_b                   22.2235(8)
_cell_length_c                   15.7911(7)
_cell_measurement_reflns_used    6162
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.95
_cell_volume                     7652.9(5)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42795
_diffrn_reflns_theta_full        26.7313
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.716
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.0712
_exptl_crystal_description       block
_exptl_crystal_F_000             2533.8121
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.0323
_refine_diff_density_min         -0.8020
_refine_diff_density_rms         0.1378
_refine_ls_d_res_high            0.7900
_refine_ls_d_res_low             6.9089
_refine_ls_goodness_of_fit_ref   1.0744
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     356
_refine_ls_number_reflns         8091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0744
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+83.6136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2079
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              -28
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6581
_reflns_number_total             8091
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cs7b04189_si_002.cif
_cod_data_source_block           tmof-3
_cod_database_code               4515828
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H26 of C26, H27 of C27, H25 of C25, H24 of C24, H23 of C23, H22 of C22, H19
  of C19, H18 of C18, {H17a,H17b} of C17, H15 of C15, {H13a,H13b} of C13, H12
  of C12, H11 of C11, H7 of C7, H8 of C8, H1 of C1, H2 of C2, H6 of C6, H5 of C5
2.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C7(H7), C11(H11), C12(H12), C15(H15),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
;