Two Novel Noncentrosymmetric Zinc Coordination Compounds with Second Harmonic Generation Response, and Potential Piezoelectric and Ferroelectric Properties
Hang, Tian; Fu, Da-Wei; Ye, Qiong; Xiong, Ren-Gen; Crystal Growth & Design 9 (2009) 2026–; doi:10.1021/cg800618v

data_4508995
_publ_section_title
;
 Two Novel Noncentrosymmetric Zinc Coordination Compounds with Second
 Harmonic Generation Response, and Potential Piezoelectric and
 Ferroelectric Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2026
_journal_paper_doi               10.1021/cg800618v
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C21 H21 Br4 N3 O6 Zn2'
_chemical_formula_weight         861.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'P 3*'
_symmetry_space_group_name_H-M   'R 3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.0970(10)
_cell_angle_beta                 63.0970(10)
_cell_angle_gamma                63.0970(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7660(10)
_cell_length_b                   12.7660(10)
_cell_length_c                   12.7660(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1572.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1076
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8533
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    6.644
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4071
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0805P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                2638
_reflns_number_total             4071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800618vsup1.cif
_cod_data_source_block           2
_cod_database_code               4508995