Synthesis and Structure of One-, Two-, and Three-Dimensional Alkaline Earth Metal Gallium Nitrides: Sr3Ga2N4, Ca3Ga2N4, and Sr3Ga3N5
S. J. Clarke; F. J. DiSalvo; Inorganic Chemistry 36 (1997) 1143–1148; doi:10.1021/ic9612562

data_4323351
_publ_section_title
;
 Synthesis and Structure of One-, Two-, and Three-Dimensional Alkaline
 Earth Metal Gallium Nitrides: Sr3Ga2N4, Ca3Ga2N4, and Sr3Ga3N5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1143
_journal_page_last               1148
_journal_paper_doi               10.1021/ic9612562
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'Ga3 N5 Sr3'
_chemical_formula_weight         542.07
_chemical_name_systematic
; 
Strontium gallium nitride 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.332(10)
_cell_angle_beta                 103.783(9)
_cell_angle_gamma                95.326(8)
_cell_formula_units_Z            2
_cell_length_a                   5.9358(6)
_cell_length_b                   7.2383(8)
_cell_length_c                   8.6853(12)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      6.7
_cell_volume                     338.28(8)
_computing_cell_refinement       'Siemens XSCANS software 1994'
_computing_data_collection       'Siemens XSCANS software 1994'
_computing_data_reduction        'Siemens XSCANS software 1994'
_computing_molecular_graphics    'ATOMS (Dowty, 1992)'
_computing_publication_material  'SHELXTL-5 (Siemens, 1995)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       'profile data from theta/2theta scans'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1759
_diffrn_reflns_theta_max         55.60
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    35.176
_exptl_absorpt_correction_T_max  0.1761
_exptl_absorpt_correction_T_min  0.0207
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    5.322
_exptl_crystal_description       'hexagonal prismatic block'
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.955
_refine_diff_density_min         -1.758
_refine_diff_density_rms         0.424
_refine_ls_extinction_coef       0.0292(21)
_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_all   1.092
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_obs          0.0388
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1016
_refine_ls_wR_factor_obs         0.0976
_reflns_number_observed          788
_reflns_number_total             885
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9612562_3.cif
_cod_data_source_block           Sr3Ga3N5_P-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        338.28(7)
_cod_database_code               4323351