Synthesis and Structure of Sr3GaN3 and Sr6GaN5: Strontium Gallium Nitrides with Isolated Planar [GaN3]6- Anions
Dong Gon Park; Zoltán A. Gál; Francis J. DiSalvo; Inorganic Chemistry 42 (2003) 1779–1785; doi:10.1021/ic025874w

data_4313276
_publ_section_title
;
 Synthesis and Structure of Sr3GaN3 and Sr6GaN5: Strontium Gallium
 Nitrides with Isolated Planar [GaN3]6- Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1779
_journal_page_last               1785
_journal_paper_doi               10.1021/ic025874w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Ga N5 Sr6'
_chemical_formula_weight         665.49
_chemical_name_common            'strontium six gallium pentanitrate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.6667(6)
_cell_length_b                   6.6667(6)
_cell_length_c                   12.9999(17)
_cell_measurement_reflns_used    288
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      3.13
_cell_volume                     500.37(9)
_computing_cell_refinement       'Bruker Smart 5.05'
_computing_data_collection       'Bruker Smart 5.05'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep 3'
_computing_publication_material  'Crystalmaker 7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       'omega-scan/ phi-scan'
_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  0.1232
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5005
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    34.334
_exptl_absorpt_correction_T_max  0.3405
_exptl_absorpt_correction_T_min  0.2325
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Gaussian face-indexed absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated parallelepiped'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.090
_refine_diff_density_min         -2.594
_refine_diff_density_rms         0.288
_refine_ls_extinction_coef       0.0088(13)
_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   1.271
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+4.8694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                266
_reflns_number_total             288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025874wsi20030122_014525_2.cif
_cod_data_source_block           face
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313276