Selective Gas Adsorption in One-Dimensional, Flexible Cu^II^ Coordination Polymers with Polar Units
Noro, Shin-ichiro; Tanaka, Daisuke; Sakamoto, Hirotoshi; Shimomura, Satoru; Kitagawa, Susumu; Takeda, Sadamu; Uemura, Kazuhiro; Kita, Hidetoshi; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Chemistry of Materials 21 (2009) 3346–3355; doi:10.1021/cm9012969

data_4001042
_publ_section_title
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 Selective Gas Adsorption in One-Dimensional, Flexible Cu^II^ Coordination
 Polymers with Polar Units
;
_journal_coden_ASTM              CMATEX
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3346
_journal_page_last               3355
_journal_paper_doi               10.1021/cm9012969
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         'C24 H28 Cu F12 N4 P2 '
_chemical_formula_sum            'C24 H28 Cu F12 N4 P2'
_chemical_formula_weight         725.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.0128(14)
_cell_angle_beta                 82.301(2)
_cell_angle_gamma                75.0575(16)
_cell_formula_units_Z            4
_cell_length_a                   10.9807(6)
_cell_length_b                   16.9871(7)
_cell_length_c                   17.3239(7)
_cell_measurement_reflns_used    17528
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3068.9(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30284
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1468.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     831
_refine_ls_number_reflns         7620
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    4105.8700    5746.8800    1881.3700
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                7565
_reflns_number_total             13833
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm9012969_si_002.cif
_cod_data_source_block           '_080526test'
_cod_depositor_comments
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 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-24
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_cod_original_formula_sum        'C48 H56 Cu2 F24 N8 P4 '
_cod_database_code               4001042