Deuteration Effect of Ferroelectricity and Permittivity on Homochiral Zinc Coordination Compound
Ye, Qiong; Song, Yu-Mei; Fu, Da-Wei; Wang, Guo-Xi; Xiong, Ren-Gen; Chan, Philip Wai Hong; Huang, Songping D.; Crystal Growth & Design 7 (2007) 1568–; doi:10.1021/cg070190q

data_4504270
_publ_section_title
;
 Deuteration Effect of Ferroelectricity and Permittivity on Homochiral
 Zinc Coordination Compound
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1568
_journal_paper_doi               10.1021/cg070190q
_journal_volume                  7
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C54 H56 Br2 N18 O2 Zn2, 0.535(H2 O), 0.465(H2 O)'
_chemical_formula_sum            'C54 H58 Br2 N18 O3 Zn2'
_chemical_formula_weight         1297.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                82.294(2)
_cell_angle_beta                 69.289(2)
_cell_angle_gamma                72.665(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4940(11)
_cell_length_b                   10.7260(12)
_cell_length_c                   13.9500(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1401.3(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12855
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.343
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             662
_refine_diff_density_max         0.515
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.048(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         9787
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0800P)^2^+0.6500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                8101
_reflns_number_total             9787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070190qsi20070224_032119.cif
_cod_data_source_block           MCC1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4504270