{[Ga(en)3]2(Ge2Te15)}n: A Polymeric Semiconducting Polytelluride with Boat-Shaped Te84- Rings and Cross-Shaped Te56- Units
Qichun Zhang; Christos D. Malliakas; Mercouri G. Kanatzidis; Inorganic Chemistry 48 (2009) 10910–10912; doi:10.1021/ic9019074

data_4303779
_publ_contact_author             'Mercouri G. Kanatzidis'
_publ_contact_author_address
;
Department of Chemistry
Northwestern University
Evanston
IL 60208
USA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_fax         ' +1 847-491-5937'
_publ_contact_author_phone       ' +1 847-467-1541'
_publ_section_title
;
{[Ga(en)3]2(Ge2Te15)}n: A Polymeric Semiconducting Polytelluride with
Boat-Shaped Te84- Rings and Cross-Shaped Te56- Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10910
_journal_page_last               10912
_journal_paper_doi               10.1021/ic9019074
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C12 Ga2 Ge2 N12 Te15'
_chemical_formula_weight         2510.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.131(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1433(6)
_cell_length_b                   14.2390(5)
_cell_length_c                   16.0788(9)
_cell_measurement_reflns_used    7422
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      3.39
_cell_volume                     2309.0(2)
_computing_cell_refinement       X-area
_computing_data_collection       X-area
_computing_data_reduction        X-area
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28708
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         3.39
_diffrn_standards_interval_count 0.3
_diffrn_standards_interval_time  60
_exptl_absorpt_coefficient_mu    11.757
_exptl_absorpt_correction_T_max  0.7735
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rock-like
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.424
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.404
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         28708
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                25258
_reflns_number_total             28708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9019074_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21'
_cod_database_code               4303779