A Chiral Tetragonal Magnesium-Carboxylate Framework with Nanotubular Channels
Qipu Lin; Tao Wu; Shoutian Zheng; Xianhui Bu; Pingyun Feng; Chem.Commun. 47 (2011) 11852–; doi:10.1039/c1cc14836b

data_7106994
_publ_section_title
;
 A Chiral Tetragonal Magnesium-Carboxylate Framework with Nanotubular
 Channels
;
_journal_name_full               Chem.Commun.
_journal_page_first              11852
_journal_paper_doi               10.1039/c1cc14836b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
;
2(C16 H6 O8 Zn), 4(C2 H8 N),
6(H1 O0.50), 1(H1 O0.50), 2(H1 O0.50), 2(H0.5 O0.25)
;
_chemical_formula_sum            'C40 H50 N4 O23 Zn2'
_chemical_formula_weight         1092.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.467(2)
_cell_length_b                   22.467(2)
_cell_length_c                   29.858(3)
_cell_measurement_reflns_used    1446
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.64
_cell_measurement_theta_min      2.24
_cell_volume                     15071(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.1055
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19195
_diffrn_reflns_theta_full        24.06
_diffrn_reflns_theta_max         24.06
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_density_meas      0.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4448.0
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5815
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1801P)^2^+7.9792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.2843
_reflns_number_gt                3897
_reflns_number_total             5815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14836b.txt
_cod_data_source_block           CPF12
_cod_original_cell_volume        15071(3)
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               7106994