Hydrogen-Bonded Porous Coordination Polymers: Structural Transformation, Sorption Properties, and Particle Size from Kinetic Studies
Kazuhiro Uemura; Kazuya Saito; Susumu Kitagawa; Hidetoshi Kita; Journal of the American Chemical Society 128 (2006) 16122–16130; doi:10.1021/ja064152r

data_4111190
_publ_section_title
;
 Hydrogen-Bonded Porous Coordination Polymers: Structural Transformation,
 Sorption Properties, and Particle Size from Kinetic Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16122
_journal_page_last               16130
_journal_paper_doi               10.1021/ja064152r
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C24 H22 Cl2 Co N6 O2 '
_chemical_formula_sum            'C24 H22 Cl2 Co N6 O2'
_chemical_formula_weight         556.32
_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                84.70(2)
_cell_angle_beta                 81.32(2)
_cell_angle_gamma                82.50(2)
_cell_formula_units_Z            1
_cell_length_a                   7.899(7)
_cell_length_b                   8.782(7)
_cell_length_c                   8.980(8)
_cell_measurement_temperature    293.2
_cell_volume                     608.9(9)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9055
_diffrn_measured_fraction_theta_max 0.9055
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4759
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   REQABA
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
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_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2520
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.09000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                2293
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja064152rsi20060624_091237_1.cif
_cod_data_source_block           Co4pcnaCl
_cod_original_cell_volume        608.8(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C24 H22 Cl2 Co N6 O2 '
_cod_database_code               4111190