Assembly of a Heterobimetallic Diazasulfate Cluster via an Li4O4 Ladder
Justin K. Brask; Tristram Chivers; Masood Parvez; Glenn P. A. Yap; Inorganic Chemistry 38 (1999) 3594–3595; doi:10.1021/ic9903578

data_4322190
_publ_section_title
;
 Assembly of a Heterobimetallic Diazasulfate Cluster via an Li4O4 Ladder
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3594
_journal_page_last               3595
_journal_paper_doi               10.1021/ic9903578
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C42 H90 Li4 Mg N6 O10.5 S3'
_chemical_formula_weight         995.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.75(5)
_cell_angle_beta                 112.96(5)
_cell_angle_gamma                90.06(4)
_cell_formula_units_Z            2
_cell_length_a                   13.944(8)
_cell_length_b                   17.369(7)
_cell_length_c                   13.641(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2870(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_sigmaI/netI    0.5333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10596
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.193
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         10144
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.3878
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.2867
_reflns_number_gt                2163
_reflns_number_total             10144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9903578_2.cif
_cod_data_source_block           Justin-12(5)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0920P)^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^)+(0.0920P)^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_formula_sum        'C42 H90 Li4 Mg N6 O10.50 S3'
_cod_database_code               4322190