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) 1568–1570; doi:10.1021/cg070190q

data_4504271
_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_page_last               1570
_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, 0.539(D2 O), 0.461(D2 O)'
_chemical_formula_sum            'C54 H56 Br2 D2 N18 O3 Zn2'
_chemical_formula_weight         1299.76
_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                82.225(2)
_cell_angle_beta                 69.1430(10)
_cell_angle_gamma                72.4570(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5121(9)
_cell_length_b                   10.7994(9)
_cell_length_c                   13.9968(12)
_cell_measurement_reflns_used    1483
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      2.19
_cell_volume                     1415.1(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7814
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.043(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     686
_refine_ls_number_reflns         6595
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0568
_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^)+(0.058P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                4719
_reflns_number_total             6595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070190qsi20070224_032119.cif
_cod_data_source_block           MCC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P1   '
_cod_original_formula_sum        'C54 H56 D2 Br2 N18 O3 Zn2'
_cod_database_code               4504271