22 Space-group changes
Clemente, Dore Augusto; Marzotto, Armando; Acta Crystallographica Section B 59 (2003) 43–50; doi:10.1107/S0108768102022668

data_2103798
_publ_section_title
;
 22 Space-group changes
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              43
_journal_page_last               50
_journal_paper_doi               10.1107/S0108768102022668
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'C8 H12 S8 Tc2'
_chemical_formula_weight         560.66
_chemical_name_systematic
;
bis(mu!2$-Ethane-1,2-dithiolato-S,S,S',S')-bis(ethene-1,2-dithiolato)-
-technetium(iv)
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.25(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.361(6)
_cell_length_b                   8.303(5)
_cell_length_c                   8.987(5)
_cell_measurement_temperature    293(2)
_cell_volume                     844.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.306
_diffrn_measured_fraction_theta_max 0.306
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6858
_diffrn_reflns_theta_full        68.66
_diffrn_reflns_theta_max         68.66
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    2.605
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.423
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         2519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.423
_refine_ls_R_factor_all          0.0116
_refine_ls_R_factor_gt           0.0102
_refine_ls_shift/su_max          2.510
_refine_ls_shift/su_mean         0.066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                2178
_reflns_number_total             2519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            an0613.cif
_cod_data_source_block           pejvab
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               2103798