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_4331773
_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, C N2, 4(Sr)'
_chemical_formula_sum            'C Ga N5 Sr4'
_chemical_formula_weight         502.26
_chemical_name_common            'Strontium Gallium Nitride carbodiimide'
_chemical_name_systematic
;
 Strontium Gallium Nitride Carbodiimide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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             2004-01-07T13:15:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.2330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4778(2)
_cell_length_b                   7.41400(10)
_cell_length_c                   7.44400(10)
_cell_measurement_reflns_used    20490
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.319
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     736.171(18)
_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 1
_diffrn_measured_fraction_theta_max 1
_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      -0.636576E-1
_diffrn_orient_matrix_UB_12      0.116607
_diffrn_orient_matrix_UB_13      -0.18443E-1
_diffrn_orient_matrix_UB_21      0.11594
_diffrn_orient_matrix_UB_22      0.528627E-1
_diffrn_orient_matrix_UB_23      -0.161874E-1
_diffrn_orient_matrix_UB_31      -0.304913E-1
_diffrn_orient_matrix_UB_32      -0.424383E-1
_diffrn_orient_matrix_UB_33      -0.708388E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15461
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.53
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    32.335
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.1495
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        (see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.401
_refine_ls_extinction_coef       0.0044(4)
_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   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.1210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                1930
_reflns_number_total             2250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051542qsup1.cif
_cod_data_source_block           Sr4GaN3NCN
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4331773
_exptl_absorpt_correction_t_ave  0.4444