Growth and characterization of nonlinear optical telluromolybdate CoTeMoO 6 single crystals
Mączka, Mirosław; Hermanowicz, Krzysztof; Majchrowski, Andrzej; Kroenke, Łukasz; Pietraszko, Adam; Ptak, Maciej; Journal of Solid State Chemistry 220 (2014) 142–148; doi:10.1016/j.jssc.2014.08.023

data_1562205
_publ_section_title
;
 Growth and characterization of nonlinear optical telluromolybdate CoTeMoO
 6 single crystals
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              142
_journal_page_last               148
_journal_paper_doi               10.1016/j.jssc.2014.08.023
_journal_volume                  220
_journal_year                    2014
_chemical_formula_sum            'Co Mo O6 Te'
_chemical_formula_weight         378.47
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2427(10)
_cell_length_b                   5.0621(11)
_cell_length_c                   8.8464(18)
_cell_measurement_temperature    298(2)
_cell_volume                     234.78(8)
_computing_cell_refinement       'CrysAlis v171.33.42'
_computing_data_collection       'CrysAlis v171.33.42'
_computing_data_reduction        'CrysAlis v171.33.42'
_computing_molecular_graphics    'Diamond 3.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       CCD
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2587
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    12.237
_exptl_absorpt_correction_T_max  1.4854
_exptl_absorpt_correction_T_min  0.3221
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis v171.33.42'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    5.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.029
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.462
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(11)
_refine_ls_extinction_coef       0.0063(10)
_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   1.223
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0350P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                605
_reflns_number_total             621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-220-142.CIF
_cod_data_source_block           ctmort
_cod_database_code               1562205