Nitridochromate(IV) fluoride - LiCa<sub>8</sub>[CrN<sub>3</sub>]<sub>2</sub>N<sub>2</sub>F.
Gloriozova, Natalia; Prots, Yurii; Krnel, Mitja; Burkhardt, Ulrich; Schmidt, Marcus; Ormeci, Alim; Jach, Franziska; Höhn, Peter; Grin, Yuri; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5827–5835; doi:10.1039/d4dt00283k

data_7715293
_publ_section_title
;
 Nitridochromate(IV) fluoride -
 LiCa<sub>8</sub>[CrN<sub>3</sub>]<sub>2</sub>N<sub>2</sub>F.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5827
_journal_page_last               5835
_journal_paper_doi               10.1039/d4dt00283k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Ca16.25 Cr4 F2 Li1.51 N16'
_chemical_formula_sum            'Ca16.25 Cr4 F2 Li1.51 N16'
_chemical_formula_weight         1131.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_audit_creation_date             2024-01-17T12:00:00-00:00
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-01-17 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   17.5230(13)
_cell_length_b                   7.3379(5)
_cell_length_c                   4.9433(4)
_cell_measurement_reflns_used    4317
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.3
_cell_measurement_theta_min      2.3
_cell_volume                     635.62(8)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2008)'
_computing_publication_material  'Diamond (Crystal Impact, 2018)'
_computing_structure_refinement
'SHELXL-2014/7 (Sheldrick, Acta Crystallogr. C71, 2015, 3-8)'
_computing_structure_solution
'SIR2018  (Burla, J. Appl. Crystalogr. 48, 2015, 306-309)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
scan:
	Number of images: 600
	           Slice: -60.0000 - 300.0000
	     Image width: 0.6000
	        Exp time: 36.0000
	   Rotation axis: Phi
	           Omega: -25.0000
	             Chi: -30.0000
	             Phi: 0.0000
	             XTD: 48.9900
	          2theta: -28.0000
;
_diffrn_measurement_device       'Saturn 724+'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4955
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.501
_diffrn_reflns_theta_min         2.325
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.00000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    4.99
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, R. H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    2.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             555
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1140
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.9141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                1036
_reflns_number_total             1140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00283k2.cif
_cod_data_source_block           LiCa8Cr2N8F_PH_NG842a
_cod_depositor_comments          'Adding full bibliography for 7715293.cif.'
_cod_database_code               7715293