Characterization of the room-temperature phase of Tl~2~MoO~4~: crystal structure, symmetry mode analysis and second-harmonic generation measurements
Friese, Karen; Aroyo, Mois I.; Folcia, Cesar L.; Madariaga, Gotzon; Breczewski, Tomasz; Acta Crystallographica Section B 57 (2001) 142–150; doi:10.1107/S0108768100015597

data_2103606
_publ_section_title
;
 Characterization of the room-temperature phase of Tl~2~MoO~4~: crystal
 structure, symmetry mode analysis and second-harmonic generation
 measurements
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              142
_journal_page_last               150
_journal_paper_doi               10.1107/S0108768100015597
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'Mo O4 Tl2'
_chemical_formula_weight         568.68
_chemical_name_systematic
;
Dithallium (I)-Molybdate (VI)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.05(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.565(3)
_cell_length_b                   6.4178(13)
_cell_length_c                   8.039(2)
_cell_measurement_reflns_used    1132
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.53
_cell_volume                     545.0(2)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'coordinates from model'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .493
_diffrn_measured_fraction_theta_max .493
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0570
_diffrn_reflns_av_sigmaI/netI    .0901
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2138
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    61.163
_exptl_absorpt_correction_T_max  .7962
_exptl_absorpt_correction_T_min  .0498
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prismatic'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          .09
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .003
_refine_diff_density_max         .961
_refine_diff_density_min         -.926
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .159(16)
_refine_ls_extinction_coef       .00092(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .708
_refine_ls_hydrogen_treatment    'no hydrogen present'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .708
_refine_ls_R_factor_all          .0611
_refine_ls_R_factor_gt           .0285
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0388
_reflns_number_gt                644
_reflns_number_total             1006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na0110.cif
_cod_data_source_block           tmo293
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        545.0(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2103606