Accurate crystal structures and chemical properties from NoSpherA2.
Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L.; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon; Chemical science 12 (2020) 1675–1692; doi:10.1039/d0sc05526c

data_1559793
_publ_section_title
;
 Accurate crystal structures and chemical properties from NoSpherA2.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1675
_journal_page_last               1692
_journal_paper_doi               10.1039/d0sc05526c
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'Ca1 F2'
_chemical_formula_sum            'Ca F2'
_chemical_formula_weight         78.075
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_Int_Tables_number      225
_audit_creation_date             2020-03-13
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.03.04 svn.rc2590c38 for OlexSys, GUI svn.r6014)
;
_audit_update_record
;
2020-09-28 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.45095(5)
_cell_length_b                   5.45095(5)
_cell_length_c                   5.45095(5)
_cell_measurement_reflns_used    6248
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      65.6870
_cell_measurement_theta_min      5.0900
_cell_volume                     161.963(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -18.00  73.00   1.00    5.00    --    0.00  65.00-147.00   91
  2  \w     74.00 149.00   1.00   20.00    --   86.25  47.00 -55.00   75
  3  \w     82.00 149.00   1.00   20.00    --   86.25 110.00  24.00   67
  4  \w     74.00 149.00   1.00   20.00    --   86.25  19.00 150.00   75
  5  \w     74.00 149.00   1.00   20.00    --   86.25  19.00  30.00   75
  6  \w     72.00 149.00   1.00   20.00    --   86.25  57.00-120.00   77
  7  \w     74.00 149.00   1.00   20.00    --   86.25  37.00-150.00   75
  8  \w     72.00 149.00   1.00   20.00    --   86.25  57.00 -30.00   77
  9  \w     72.00 149.00   1.00   20.00    --   86.25  57.00  60.00   77
 10  \w     72.00 149.00   1.00   20.00    --   86.25  57.00 150.00   77
 11  \w     14.00  53.00   1.00   20.00    --   86.25 -65.00  76.00   39
 12  \w     14.00  81.00   1.00   20.00    --   86.25 -99.00   0.00   67
 13  \w     14.00  81.00   1.00   20.00    --   86.25 -77.00  12.00   67
 14  \w     14.00  41.00   1.00   20.00    --   86.25 -57.00 150.00   27
 15  \w     14.00 115.00   1.00   20.00    --   86.25 -88.00 136.03  101
 16  \w     14.00  41.00   1.00   20.00    --   86.25 -57.00 -90.00   27
 17  \w     14.00  41.00   1.00   20.00    --   86.25 -57.00-150.00   27
 18  \w     14.00  41.00   1.00   20.00    --   86.25 -57.00-180.00   27
 19  \w     14.00 114.00   1.00   20.00    --   86.25 -87.00-107.96  100
 20  \w    -12.00  76.00   1.00    5.00    --    0.00  19.00 150.00   88
 21  \w    -12.00  60.00   1.00    5.00    --    0.00  19.00  90.00   72
 22  \w    -22.00  34.00   1.00    5.00    --    0.00 -99.00  60.00   56
 23  \w    -22.00  34.00   1.00    5.00    --    0.00 -99.00 120.00   56
 24  \w    -42.00 -12.00   1.00   20.00    --  -40.25 -88.00 160.39   30
 25  \w    -41.00 -10.00   1.00   20.00    --  -40.25 -92.00  78.08   31
 26  \w    -75.00 -50.00   1.00   40.00    --  -40.25 110.00  24.00   25
 27  \w     91.00 116.00   1.00   40.00    --   86.25 110.00  24.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0926552000
_diffrn_orient_matrix_UB_12      -0.0381070000
_diffrn_orient_matrix_UB_13      0.0220841000
_diffrn_orient_matrix_UB_21      -0.0386687000
_diffrn_orient_matrix_UB_22      -0.0453312000
_diffrn_orient_matrix_UB_23      0.0834962000
_diffrn_orient_matrix_UB_31      -0.0212714000
_diffrn_orient_matrix_UB_32      -0.0837436000
_diffrn_orient_matrix_UB_33      -0.0555333000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_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            5299
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        19.6651
_diffrn_reflns_theta_max         44.26
_diffrn_reflns_theta_min         5.11
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Ag) X-ray Source'
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.202
_exptl_crystal_description       block
_exptl_crystal_F_000             152.597
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.6860
_refine_diff_density_min         -0.4146
_refine_diff_density_rms         0.0898
_refine_ls_d_res_high            0.4018
_refine_ls_d_res_low             3.1471
_refine_ls_goodness_of_fit_ref   1.0864
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     3
_refine_ls_number_reflns         96
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0864
_refine_ls_R_factor_all          0.0114
_refine_ls_R_factor_gt           0.0114
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+0.0607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0279
_refine_ls_wR_factor_ref         0.0279
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              1
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                96
_reflns_number_total             96
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0sc05526c2.cif
_cod_data_source_block           CaF2
_cod_depositor_comments
;Adding full bibliography for 1559792--1559798.cif.

 Adding full bibliography for 1559792--1559798.cif.
;
_cod_database_code               1559793
_chemical_oxdiff_formula         'Ca F'
_reflns_odcompleteness_completeness 95.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     44.37
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.970
_oxdiff_exptl_absorpt_empirical_full_min 0.709