A novel monoclinic phase of impurity-doped CaGa~2~S~4~ as a phosphor with high emission intensity
Suzuki, Akihiro; Takizawa, Takeo; Hidaka, Chiharu; Shigetaka, Nomura; Kitajima, Ittetsu; Acta Crystallographica Section E 68 (2012) i42–; doi:10.1107/S1600536812019113

data_2235282
_publ_section_title
;
 A novel monoclinic phase of impurity-doped CaGa~2~S~4~ as a phosphor with
 high emission intensity
;
_journal_coeditor_code           WM2605
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i42
_journal_paper_doi               10.1107/S1600536812019113
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Ca Ga2 S4'
_chemical_formula_structural     'Ca Ga2 S4'
_chemical_formula_sum            'Ca Ga2 S4'
_chemical_formula_weight         307.76
_chemical_name_systematic
;
calcium tetrathiodigallate(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.413(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   6.841(3)
_cell_length_b                   27.069(9)
_cell_length_c                   7.231(3)
_cell_measurement_reflns_used    3521
_cell_measurement_temperature    270.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1262.9(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC and Rigaku, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC and Rigaku, 2006)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 2006)'
_computing_molecular_graphics    'VESTA 3 (Momma & Izumi, 2011)'
_computing_publication_material
'CrystalStructure (Rigaku/MSC and Rigaku, 2006)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      270
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8869
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    10.521
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQABS</i>; Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.64
_refine_diff_density_min         -3.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2869
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
6334.0000    8721.6900    0.0000
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                256
_reflns_number_total             2869
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wm2605.cif
_cod_data_source_block           I
_cod_original_cell_volume        1262.9(8)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2235282
_cod_database_fobs_code          2235282