The Role of Sequestering Agents in the Formation and Structure of Germanium Anion Cluster Polymers
Craig Downie; Jiang-Gao Mao; Hiten Parmar; Arnold M. Guloy; Inorganic Chemistry 43 (2004) 1992–1997; doi:10.1021/ic034704w

data_4310700
_publ_section_title
;
 The Role of Sequestering Agents in the Formation and Structure of
 Germanium Anion Cluster Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1992
_journal_page_last               1997
_journal_paper_doi               10.1021/ic034704w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C26 H56 Ge9 K2 N6 O8'
_chemical_formula_weight         1312.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9763(12)
_cell_length_b                   27.265(3)
_cell_length_c                   13.8800(15)
_cell_measurement_temperature    293(2)
_cell_volume                     4153.9(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1380
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18906
_diffrn_reflns_theta_full        24.17
_diffrn_reflns_theta_max         24.17
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    6.667
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.44mm
_exptl_crystal_size_mid          0.14mm
_exptl_crystal_size_min          0.08mm
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+11.0444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                1937
_reflns_number_total             3381
_reflns_threshold_expression     4sigma(I)
_cod_data_source_file            ic034704wsi20040204_084033.cif
_cod_data_source_block           c3
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310700