Serine-Based Homochiral Nanoporous Frameworks for Selective CO2 Uptake
Yan-Xi Tan; Yan-Ping He; Jian Zhang; Inorganic Chemistry 50 (2011) 11527–11531; doi:10.1021/ic201442u

data_4326869
_publ_contact_author_address
;
State Key Laboratory of Structural Chemistry, 
Fujian Institute of Research on the Structure of Matter, CAS
Fuzhou, Fujian, China 350002
;
_publ_contact_author_email       zhj@fjirsm.ac.cn
_publ_contact_author_name        'Jian Zhang'
_publ_section_title
;
 Serine-Based Homochiral Nanoporous Frameworks for Selective CO2 Uptake
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11527
_journal_page_last               11531
_journal_paper_doi               10.1021/ic201442u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C22 H14 N2 O14 Zn4'
_chemical_formula_weight         791.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 89.731(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.420(13)
_cell_length_b                   14.437(10)
_cell_length_c                   10.337(7)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.18
_cell_volume                     2898(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24911
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.907
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .09
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         12843
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2083
_reflns_number_gt                7176
_reflns_number_total             12843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201442u_si_002_2.cif
_cod_data_source_block           825850
_cod_database_code               4326869