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_4313275
_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 N3 Sr3'
_chemical_formula_weight         374.61
_chemical_name_common            'strontium three gallium trinitride'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/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                   7.584(2)
_cell_length_b                   7.584(2)
_cell_length_c                   5.410(3)
_cell_measurement_reflns_used    287
_cell_measurement_temperature    235(2)
_cell_measurement_theta_max      32.02
_cell_measurement_theta_min      3.1
_cell_volume                     269.48(18)
_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      235(2)
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.842
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            706
_diffrn_reflns_theta_full        32.02
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    34.328
_exptl_absorpt_correction_T_max  0.2787
_exptl_absorpt_correction_T_min  0.2787
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Ellipsoidal
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated parallelepiped-roughly spherical'
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.589
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.287
_refine_ls_extinction_coef       0.072(5)
_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   1.274
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0287P)^2^+2.2654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                267
_reflns_number_total             287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025874wsi20030122_014525_1.cif
_cod_data_source_block           63omp
_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 'Empirical'
changed to 'empirical' 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_original_cell_volume        269.51(17)
_cod_database_code               4313275