Coordination driven axial chirality in a microporous solid assembled from an achiral linker via in situ C-N coupling
Prakash Kanoo; Ritesh Haldar; Soumya T. Cyriac; Tapas Kumar Maji; Chem.Commun. 47 (2011) 11038–; doi:10.1039/c1cc13877d

data_7106905
_publ_section_title
;
 Coordination driven axial chirality in a microporous solid assembled from
 an achiral linker via in situ C-N coupling
;
_journal_name_full               Chem.Commun.
_journal_page_first              11038
_journal_paper_doi               10.1039/c1cc13877d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C34 H34 Cd2 N8 O17'
_chemical_formula_weight         1051.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.974(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.4628(7)
_cell_length_b                   9.8868(3)
_cell_length_c                   20.2318(6)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      1.9
_cell_volume                     4223.8(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21220
_diffrn_reflns_theta_full        22.12
_diffrn_reflns_theta_max         22.12
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.93241
_exptl_absorpt_correction_T_min  0.75642
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+36.8881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                2342
_reflns_number_total             2633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13877d.txt
_cod_data_source_block           compound2
_cod_original_cell_volume        4223.8(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7106905