Doubled-cubic Ca~2~NF
Jack, Danielle R.; Zeller, Matthias; Wagner, Timothy R.; Acta Crystallographica Section C 61 (2005) i6–i8; doi:10.1107/S0108270104026666

data_2014612
_publ_section_title
;
 Doubled-cubic Ca~2~NF
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i6
_journal_page_last               i8
_journal_paper_doi               10.1107/S0108270104026666
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ca2 N F'
_chemical_formula_moiety         'Ca2 F N'
_chemical_formula_sum            'Ca2 F N'
_chemical_formula_weight         113.17
_chemical_name_common            'calcium nitride fluoride'
_chemical_name_systematic
;
dicalcium nitride fluoride
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.0215(8)
_cell_length_b                   10.0215(8)
_cell_length_c                   10.0215(8)
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.52
_cell_volume                     1006.46(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1997--2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXP in SHELXTL'
_computing_publication_material  'SHELXP in SHELXTL'
_computing_structure_refinement  'SHELXL97 in SHELXTL'
_computing_structure_solution    'SHELXS97 in SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2393
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.215
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.0855
_exptl_crystal_size_min          0.0790
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.387
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         83
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.387
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0109P)^2^+23.8669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                81
_reflns_number_total             83
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-F 4vw 2vw'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2014612
_cod_database_fobs_code          2014612