Facile Synthesis and Structure of Heavy Alkali Metal Thiocarboxylates: Structural Comparison with the Selenium and Tellurium Isologues
Osamu Niyomura; Shinzi Kato; Takahiro Kanda; Inorganic Chemistry 38 (1999) 507–518; doi:10.1021/ic9808091

data_4321769
_publ_section_title
;
 Facile Synthesis and Structure of Heavy Alkali Metal Thiocarboxylates:
 Structural Comparison with the Selenium and Tellurium Isologues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              507
_journal_page_last               518
_journal_paper_doi               10.1021/ic9808091
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C8 H7 O2 Rb Te'
_chemical_formula_weight         348.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Jun 24 14:40:57 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                89.99(3)
_cell_angle_beta                 93.18(4)
_cell_angle_gamma                89.98(3)
_cell_formula_units_Z            4
_cell_length_a                   5.546(2)
_cell_length_b                   7.854(2)
_cell_length_c                   23.336(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      13.2
_cell_volume                     1014.9(6)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04330
_diffrn_orient_matrix_UB_12      0.04380
_diffrn_orient_matrix_UB_13      0.03950
_diffrn_orient_matrix_UB_21      0.00440
_diffrn_orient_matrix_UB_22      0.11870
_diffrn_orient_matrix_UB_23      -0.01540
_diffrn_orient_matrix_UB_31      -0.17530
_diffrn_orient_matrix_UB_32      0.01395
_diffrn_orient_matrix_UB_33      0.00690
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2772
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.4943
_diffrn_standards_decay_%        -1.63
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.646
_exptl_absorpt_correction_T_max  1.515
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             640.00
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         2.06
_refine_diff_density_min         -1.41
_refine_ls_extinction_coef       0.005(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   2.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          1.2730
_refine_ls_shift/su_mean         0.4100
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00250|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                0
_reflns_number_total             2519
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            ic9808091_8.cif
_cod_data_source_block           2-MeOC6H4COTeRb
_cod_original_cell_volume        1014.9(5)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C8 H7 O2 Rb Te '
_cod_database_code               4321769