Crystal structure of pentacalcium tetranitridovanadate(V) mononitride based on a powder diffraction study, Ca5[VN4]N
Ovchinnikov, Alexander; Höhn, Peter; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 797–798; doi:10.1515/ncrs-2015-0272

data_8107010
_publ_section_title
;
 Crystal structure of pentacalcium tetranitridovanadate(V) mononitride
 based on a powder diffraction study, Ca5[VN4]N
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              797
_journal_page_last               798
_journal_paper_doi               10.1515/ncrs-2015-0272
_journal_volume                  231
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_formula_sum            'Ca5 N5 V'
_chemical_formula_weight         321.4
_chemical_name_systematic
'pentacalcium tetranitridovanadate(V) mononitride'
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0371(3)
_cell_length_b                   16.6146(7)
_cell_length_c                   6.7815(3)
_cell_measurement_reflns_used    334
_cell_measurement_temperature    295
_cell_measurement_theta_max      100.3
_cell_measurement_theta_min      8.0
_cell_volume                     680.21(5)
_computing_molecular_graphics    'Diamond 3.2i [7]'
_computing_publication_material  'Jana2006 [6]'
_computing_structure_refinement  'Jana2006 [6]'
_diffrn_ambient_temperature      295
_diffrn_detector                 'imaging plate'
_diffrn_detector_type            'Huber Guinier G670'
_diffrn_measurement_device_type  'Huber Guinier G670'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_size              '8mm x 0.4mm fine focus'
_diffrn_source_target            Cu
_diffrn_source_type              'Bruker K760'
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    45.005
_exptl_crystal_density_diffrn    3.1382
_exptl_crystal_F_000             632
_pd_calib_2theta_offset          0.0
_pd_char_colour                  yellow
_pd_instr_location
;
Lab B2.2.14, Guinier-test
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        100.3
_pd_meas_2theta_range_min        8
_pd_meas_info_author_name        SH
_pd_meas_number_of_points        18461
_pd_meas_scan_method             fixed
_pd_meas_step_count_time         5400
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        100.3
_pd_proc_2theta_range_min        8
_pd_proc_ls_background_function  '26 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0100
_pd_proc_ls_prof_wR_expected     0.0143
_pd_proc_ls_prof_wR_factor       0.0129
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.42
_refine_ls_goodness_of_fit_all   0.90
_refine_ls_number_constraints    1
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.0391
_refine_ls_shift/su_mean         0.0101
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0379
_refine_ls_wR_factor_gt          0.0378
_cod_data_source_file            suppl_ncrs-2015-0272_suppl.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P -2xb;-2ybc;-2zc'
_cod_original_formula_sum        'Ca5 N5 V1'
_cod_database_code               8107010