Spontaneous resolution of two homochiral ferroelectric cadmium(ii) frameworks and an achiral framework from a one-pot reaction involving achiral rigid ligands
Su, Zhi; Chen, Man-Sheng; Fan, Jian; Chen, Min; Chen, Shui-Sheng; Luo, Li; Sun, Wei-Yin; CrystEngComm 12 (2010) 2040–; doi:10.1039/c0ce00054j

data_7212768
_publ_section_title
;
 Spontaneous resolution of two homochiral ferroelectric cadmium(ii)
 frameworks and an achiral framework from a one-pot reaction involving
 achiral rigid ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2040
_journal_paper_doi               10.1039/c0ce00054j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C31 H22 Cd2 N6 O9, 2(H2O)'
_chemical_formula_sum            'C31 H26 Cd2 N6 O11'
_chemical_formula_weight         883.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.866(2)
_cell_angle_beta                 74.062(4)
_cell_angle_gamma                69.246(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0071(9)
_cell_length_b                   11.7465(11)
_cell_length_c                   16.1238(15)
_cell_measurement_reflns_used    4513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.26
_cell_volume                     1533.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7784
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.8106
_exptl_absorpt_correction_T_min  0.7588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2000)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0536P)^2^+0.2591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                4674
_reflns_number_total             5459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00054j.txt
_cod_data_source_block           2
_cod_database_code               7212768