High-pressure synthesis and crystal structures of the strontium oxogallates Sr2Ga2O5 and Sr5Ga6O14
Kahlenberg, Volker; Goettgens, Valerie; Mair, Philipp; Schmidmair, Daniela; Journal of Solid State Chemistry 228 (2015) 27–35; doi:10.1016/j.jssc.2015.04.016

data_1561868
_publ_section_title
;
 High-pressure synthesis and crystal structures of the strontium
 oxogallates Sr2Ga2O5 and Sr5Ga6O14
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              27
_journal_page_last               35
_journal_paper_doi               10.1016/j.jssc.2015.04.016
_journal_volume                  228
_journal_year                    2015
_chemical_formula_moiety         '2(Ga3 O7), 5(Sr)'
_chemical_formula_sum            'Ga6 O14 Sr5'
_chemical_formula_weight         1080.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.970(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1426(3)
_cell_length_b                   8.1803(3)
_cell_length_c                   10.8755(4)
_cell_measurement_reflns_used    2483
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.864
_cell_measurement_theta_min      3.781
_cell_volume                     723.98(5)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0732236
_diffrn_orient_matrix_UB_12      -0.0220686
_diffrn_orient_matrix_UB_13      0.0293974
_diffrn_orient_matrix_UB_21      -0.0176737
_diffrn_orient_matrix_UB_22      -0.0581548
_diffrn_orient_matrix_UB_23      -0.0469691
_diffrn_orient_matrix_UB_31      0.0437921
_diffrn_orient_matrix_UB_32      -0.0603783
_diffrn_orient_matrix_UB_33      0.0345423
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4267
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    29.298
_exptl_absorpt_correction_T_max  0.183
_exptl_absorpt_correction_T_min  0.117
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'isometric fragment'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.0022(3)
_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   0.998
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.026
_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^)+(0.0323P)^2^+8.7773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                1205
_reflns_number_total             1315
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            JSSC-2015-228-27.cif
_cod_data_source_block           probe_2_2_rt
_cod_database_code               1561868