Microporous Metal-Organic Framework Based on a Bifunctional Linker for Selective Sorption of CO2 over N2 and CH4.
Chen, Di-Ming; Zhang, Xiao-Ping; Shi, Wei; Cheng, Peng; Inorganic chemistry 54 (2015) 5512–5518; doi:10.1021/acs.inorgchem.5b00561

data_4343033
_publ_section_title
;
 Microporous Metal-Organic Framework Based on a Bifunctional Linker for
 Selective Sorption of CO2 over N2 and CH4.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5512
_journal_page_last               5518
_journal_paper_doi               10.1021/acs.inorgchem.5b00561
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C36 H25 Cu3 N12 O9'
_chemical_formula_sum            'C36 H25 Cu3 N12 O9'
_chemical_formula_weight         960.30
_chemical_name_systematic
;
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.062(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.7877(6)
_cell_length_b                   14.8425(4)
_cell_length_c                   26.8476(12)
_cell_measurement_reflns_used    6224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4890
_cell_measurement_theta_min      3.4920
_cell_volume                     10274.3(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   42.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  178.0000 -180.0000 52

  2 omega  -79.00  -53.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185 -178.0000  -90.0000 26

  3 omega  -62.00   53.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   19.0000 -120.0000 115

  4 omega  -88.00  -59.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -57.0000  120.0000 29
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0207510000
_diffrn_orient_matrix_UB_12      -0.0278294000
_diffrn_orient_matrix_UB_13      -0.0083269000
_diffrn_orient_matrix_UB_21      -0.0035470000
_diffrn_orient_matrix_UB_22      -0.0152507000
_diffrn_orient_matrix_UB_23      0.0247660000
_diffrn_orient_matrix_UB_31      -0.0176978000
_diffrn_orient_matrix_UB_32      0.0357029000
_diffrn_orient_matrix_UB_33      0.0040612000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19046
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9039
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                7005
_reflns_number_total             9039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00561_si_002.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 4343030--4343033.cif.'
_cod_database_code               4343033
_chemical_oxdiff_formula         'C Cu'
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H23(0.056) H51(0.073) H14(0.027) H56(0.042) H42(0.041) H53(0.046)
 H47(0.059) H8(0.042) H28(0.045) H50(0.067) H19(0.078) H22(0.052) H11(0.035)
 H9(0.042) H5(0.062) H48(0.052) H39(0.056) H25(0.047) H20(0.068) H33(0.085)
 H6(0.068) H37(0.085) H36(0.095) H34(0.083) H1(0.017)
 Fixed X: H23(0.1058) H51(0.2596) H14(0.5148) H56(0.3625) H42(0.4091)
 H53(0.2824) H47(0.4067) H8(0.6513) H28(0.1563) H50(0.271) H19(0.1367)
 H22(0.0282) H11(0.4404) H9(0.5753) H5(0.5266) H48(0.4171) H39(0.2647)
 H25(0.2323) H20(0.0575) H33(0.3172) H6(0.6028) H37(0.3534) H36(0.3533)
 H34(0.3255)
 Fixed Y: H23(0.288) H51(0.5121) H14(0.4373) H56(0.3437) H42(-0.2468)
 H53(0.5683) H47(0.4288) H8(0.2213) H28(0.441) H50(0.5323) H19(0.2221)
 H22(0.2082) H11(0.2287) H9(0.3003) H5(0.2254) H48(0.4445) H39(-0.2561)
 H25(0.2114) H20(0.1459) H33(-0.0861) H6(0.1466) H37(-0.1268) H36(0.0266)
 H34(0.0721)
 Fixed Z: H23(0.5102) H51(0.8012) H14(0.5563) H56(0.7161) H42(0.5609)
 H53(0.7138) H47(0.7918) H8(0.5423) H28(0.577) H50(0.8853) H19(0.6509)
 H22(0.5134) H11(0.6098) H9(0.529) H5(0.664) H48(0.8761) H39(0.6022)
 H25(0.5792) H20(0.6554) H33(0.5219) H6(0.6769) H37(0.6646) H36(0.6798)
 H34(0.5371)
;
_olex2_submission_special_instructions 'No special instructions were received'