Development of a Porous Coordination Polymer with a High Gas Capacity Using a Thiophene-Based Bent Tetracarboxylate Ligand.
Wang, Fei; Kusaka, Shinpei; Hijikata, Yuh; Hosono, Nobuhiko; Kitagawa, Susumu; ACS applied materials & interfaces 9 (2017) 33455–33460; doi:10.1021/acsami.7b01568

data_4514265
_publ_section_title
;
 Development of a Porous Coordination Polymer with a High Gas Capacity
 Using a Thiophene-Based Bent Tetracarboxylate Ligand.
;
_journal_issue                   39
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              33455
_journal_page_last               33460
_journal_paper_doi               10.1021/acsami.7b01568
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C66 H30 Cu6 N0 O36 S3'
_chemical_formula_sum            'C66 H30 Cu6 N0 O36 S3'
_chemical_formula_weight         1876.32
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_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
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_diffrn_ambient_temperature      103(2)
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_diffrn_measured_fraction_theta_max 0.998
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'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0220
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.972
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
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_exptl_crystal_description       block
_exptl_crystal_F_000             3744
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_exptl_crystal_size_mid          0.150
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_refine_diff_density_max         1.337
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_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7665
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0484
_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^)+(0.1164P)^2^+15.5686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6268
_reflns_number_total             7665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b01568_si_002.cif
_cod_data_source_block           a
_cod_database_code               4514265
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.906
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              10557
_shelx_hkl_checksum              26389
_shelx_fab_checksum              48260