Cooperative Effect of Unsheltered Amide Groups on CO2 Adsorption Inside Open-Ended Channels of a Zinc(II)-Organic Framework
Cheng-Hua Lee; Hung-Yu Huang; Yen-Hsiang Liu; Tzuoo-Tsair Luo; Gene-Hsiang Lee; Shie-Ming Peng; Jyh-Chiang Jiang; Ito Chao; Kuang-Lieh Lu; Inorganic Chemistry 52 (2013) 3962–3968; doi:10.1021/ic302758g

data_4334345
_publ_section_title
;
 Cooperative Effect of Unsheltered Amide Groups on CO2 Adsorption Inside
 Open-Ended Channels of a Zinc(II)-Organic Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3962
_journal_page_last               3968
_journal_paper_doi               10.1021/ic302758g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C119 H111 N21 O32 Zn4'
_chemical_formula_weight         2608.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6880(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1818(3)
_cell_length_b                   30.2868(5)
_cell_length_c                   19.7451(3)
_cell_measurement_reflns_used    28987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     12068.2(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUC COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58834
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.507
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1507
_refine_ls_number_reflns         21222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.385
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.1169
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+106.3540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3184
_refine_ls_wR_factor_ref         0.3263
_reflns_number_gt                18113
_reflns_number_total             21222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302758g_si_002.cif
_cod_data_source_block           ic13682
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4334345