Crystal chemistry of ordered rocksalt-type Ca 2 NF
Al-Azzawi, Mohanad; Zeller, Matthias; Li, Dingqiang; Wagner, Timothy R.; Journal of Solid State Chemistry 254 (2017) 126–131; doi:10.1016/j.jssc.2017.07.017

data_1560376
_publ_section_title
;
 Crystal chemistry of ordered rocksalt-type Ca 2 NF
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              126
_journal_page_last               131
_journal_paper_doi               10.1016/j.jssc.2017.07.017
_journal_volume                  254
_journal_year                    2017
_chemical_formula_sum            'Ca F0.6147 N0.4619'
_chemical_formula_weight         58.23
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   10.0301(5)
_cell_length_b                   10.0301(5)
_cell_length_c                   10.0301(5)
_cell_measurement_reflns_used    5682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.6072
_cell_measurement_theta_min      3.5183
_cell_volume                     1009.06(9)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_collection       'Apex2 v2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev656 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4544
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         51.801
_diffrn_reflns_theta_min         3.518
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    4.220
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2014.1-1 (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.066
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.0031(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_ref   1.347
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         316
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+5.2699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                315
_reflns_number_total             316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-254-126.cif
_cod_data_source_block           Quest14mz237_0m
_cod_original_cell_volume        1009.06(15)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1560376
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.817
_shelxl_version_number           2013-4
_shelx_res_checksum              5465
_shelx_hkl_checksum              45589