New Calcium Germanium Nitrides: Ca2GeN2, Ca4GeN4, and Ca5Ge2N6
S. J. Clarke; F. J. DiSalvo; Inorganic Chemistry 39 (2000) 2631–2634; doi:10.1021/ic991427d

data_4321046
_publ_section_title
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 New Calcium Germanium Nitrides: Ca2GeN2, Ca4GeN4, and Ca5Ge2N6
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2631
_journal_page_last               2634
_journal_paper_doi               10.1021/ic991427d
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Ca4 Ge N4'
_chemical_formula_weight         288.95
_chemical_name_systematic
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 Calcium Germanium Nitride 
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_space_group_IT_number           14
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.498(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2823(8)
_cell_length_b                   6.0429(5)
_cell_length_c                   11.1612(9)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.5
_cell_volume                     560.29(9)
_computing_cell_refinement       'Siemens XSCANS software 1994'
_computing_data_collection       'Siemens XSCANS software 1994'
_computing_data_reduction        'Siemens XSCANS software 1994'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3653
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.009
_exptl_absorpt_correction_T_max  0.44
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.425
_exptl_crystal_description       'chunky crystal '
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.0241(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_all   1.091
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_obs          0.0302
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.2097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0748
_refine_ls_wR_factor_obs         0.0726
_reflns_number_observed          1450
_reflns_number_total             1630
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991427d_1.cif
_cod_data_source_block           Ca4GeN4_p21c_psiscan
_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^)+(0.0361P)^2^+0.2097P] 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^)+(0.0361P)^2^+0.2097P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        560.29(8)
_cod_database_code               4321046