Two New Structurally Related Strontium Gallium Nitrides: Sr4GaN3O and Sr4GaN3(CN2)
Mallinson, Phillip M.; Gál, Zoltán A.; Clarke, Simon J.; Inorganic Chemistry 45 (2006) 419–423; doi:10.1021/ic051542q

data_4331775
_publ_section_title
;
 Two New Structurally Related Strontium Gallium Nitrides:&#x00A0; Sr4GaN3O
 and Sr4GaN3(CN2)
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              419
_journal_page_last               423
_journal_paper_doi               10.1021/ic051542q
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Ga N3, O, 4(Sr)'
_chemical_formula_sum            'Ga N3 O Sr4'
_chemical_formula_weight         478.23
_chemical_name_common            'Strontium Gallium OxyNitride'
_chemical_name_systematic
;
 Strontium Gallium OxyNitride
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-01-12T15:12:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.40020(10)
_cell_length_b                   24.3378(5)
_cell_length_c                   7.40380(10)
_cell_measurement_reflns_used    15835
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      5.097
_cell_measurement_wavelength     0.71073
_cell_volume                     1333.46(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.110461
_diffrn_orient_matrix_UB_12      -0.227963E-1
_diffrn_orient_matrix_UB_13      -0.226446E-1
_diffrn_orient_matrix_UB_21      -0.755188E-1
_diffrn_orient_matrix_UB_22      0.653E-4
_diffrn_orient_matrix_UB_23      -0.340705E-1
_diffrn_orient_matrix_UB_31      0.189694E-1
_diffrn_orient_matrix_UB_32      0.133139
_diffrn_orient_matrix_UB_33      -0.38655E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18274
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         5.14
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    35.691
_exptl_absorpt_correction_T_max  0.437
_exptl_absorpt_correction_T_min  0.1187
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        (see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.364
_refine_ls_extinction_coef       0.00128(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   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.06
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+8.8234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                1509
_reflns_number_total             1933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051542qsup2.cif
_cod_data_source_block           Sr4GaN3O
_cod_database_code               4331775
_exptl_absorpt_correction_t_ave  0.2917