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_4323350
_publ_section_title
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 Synthesis and Structure of One-, Two-, and Three-Dimensional Alkaline
 Earth Metal Gallium Nitrides: Sr3Ga2N4, Ca3Ga2N4, and Sr3Ga3N5
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_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            'Ca3 Ga2 N4'
_chemical_formula_weight         315.72
_chemical_name_systematic
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Calcium gallium nitride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.194(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6901(11)
_cell_length_b                   8.3655(7)
_cell_length_c                   5.5701(4)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.5
_cell_volume                     498.01(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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1684
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.773
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.211
_exptl_crystal_description       'prismatic rhombus'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0106(6)
_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   1.112
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.159
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_obs          0.0174
_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^)+(0.0139P)^2^+0.5075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0423
_refine_ls_wR_factor_obs         0.0415
_reflns_number_observed          393
_reflns_number_total             440
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9612562_2.cif
_cod_data_source_block           Ca3Ga2N4_C2/c
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+0.5075P] 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^)+(0.0139P)^2^+0.5075P] 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        498.02(8)
_cod_database_code               4323350