Synthesis, Characterization, and Structure-Property Relationships in Two New Polar Oxides: Zn2(MoO4)(SeO3) and Zn2(MoO4)(TeO3)
Sau Doan Nguyen; Sang-Hwan Kim; P. Shiv Halasyamani; Inorganic Chemistry 50 (2011) 5215–5222; doi:10.1021/ic200511q

data_4325286
_publ_contact_author_address
;
Department of Chemistry
University of Houston
Houston, Texas
77204-5003
USA
;
_publ_contact_author_email       psh@uh.edu
_publ_contact_author_fax         1-713-743-0796
_publ_contact_author_name        'P. Shiv Halasyamani'
_publ_contact_author_phone       1-713-743-3278
_publ_section_title
;
 Synthesis, Characterization, and Structure-Property Relationships in Two
 New Polar Oxides: Zn2(MoO4)(SeO3) and Zn2(MoO4)(TeO3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5215
_journal_page_last               5222
_journal_paper_doi               10.1021/ic200511q
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_sum            'Mo O7 Se Zn2'
_chemical_formula_weight         417.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.4130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1809(4)
_cell_length_b                   8.3238(7)
_cell_length_c                   7.1541(6)
_cell_measurement_reflns_used    186
_cell_measurement_temperature    293.0(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.9
_cell_volume                     305.20(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Siemens area detector diffractometer'
_diffrn_measurement_method       omega_scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1944
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    15.765
_exptl_absorpt_correction_T_max  0.7433
_exptl_absorpt_correction_T_min  0.5712
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.545
_exptl_crystal_description       rod
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.076(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1269
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                1252
_reflns_number_total             1269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200511q_si_003_1.cif
_cod_data_source_block           Zn2MoSeO7
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4325286