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_4325287
_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 Te Zn2'
_chemical_formula_weight         466.28
_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                 99.351(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.178(4)
_cell_length_b                   8.409(6)
_cell_length_c                   7.241(5)
_cell_measurement_reflns_used    228
_cell_measurement_temperature    293.0(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.8
_cell_volume                     311.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.884
_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  0.0228
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1940
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    14.212
_exptl_absorpt_correction_T_max  0.8709
_exptl_absorpt_correction_T_min  0.4826
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.978
_exptl_crystal_description       rod
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.054(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   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         976
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                967
_reflns_number_total             976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200511q_si_003_2.cif
_cod_data_source_block           Zn2MoTeO7
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4325287