Facile synthesis and crystal structure of a Ga22R8 cluster
Linti, Gerald; Rodig, Alexander; Chemical Communications  (2000) 127–; doi:10.1039/a907039g

data_7110752
_publ_contact_author
;
      Gerald Linti
      Institut f\"ur anorganische Chemie
      Universit\"at Karlsruhe
      Engesserstr. Geb. 30.45
      76128 Karlsruhe
      Bundesrepublik Deutschland
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_publ_section_title
;
 Facile synthesis and crystal structure of a Ga22R8 cluster
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              127
_journal_paper_doi               10.1039/a907039g
_journal_year                    2000
_chemical_formula_sum            'C72 H216 Ga22 Ge8.25 Si24'
_chemical_formula_weight         3889.32
_chemical_name_systematic
; 
Ga22hypergermyl)8
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-CIF-file updated by CIFRTF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.012(3)
_cell_length_b                   24.615(2)
_cell_length_c                   16.0590(12)
_cell_measurement_temperature    199(2)
_cell_volume                     9491.8(16)
_computing_cell_refinement       'XSTEP (Ver. 2.00)'
_computing_data_collection       'XSTEP (Ver. 2.00)'
_computing_data_reduction        'XSTEP (Ver. 2.00)'
_computing_molecular_graphics    'XP (SHELXTL-Plus)'
_computing_publication_material  'SHELXL (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick 1997)'
_computing_structure_solution    'XS (Siemens)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       IPDS
_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  0.1392
_diffrn_reflns_av_sigmaI/netI    0.1381
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16797
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    4.519
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3860
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .02
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1801
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.868
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2444
_reflns_number_gt                2160
_reflns_number_total             4661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907039gsup1.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'mixed ' changed
to 'mixed' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'geometrically' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        9491.8(14)
_cod_original_sg_symbol_H-M      Pmmn
_cod_database_code               7110752