Lewis acidic alkaline earth metal complexes with a perfluorinated diphenylamide ligand.
Fischer, Christian A.; Rösch, Andreas; Elsen, Holger; Ballmann, Gerd; Wiesinger, Michael; Langer, Jens; Färber, Christian; Harder, Sjoerd; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6757–6766; doi:10.1039/c9dt01272a

data_7049859
_publ_section_title
;
 Lewis acidic alkaline earth metal complexes with a perfluorinated
 diphenylamide ligand.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6757
_journal_page_last               6766
_journal_paper_doi               10.1039/c9dt01272a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48 F40 Mg2 N4'
_chemical_formula_sum            'C48 F40 Mg2 N4'
_chemical_formula_weight         1441.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-25 deposited with the CCDC.    2019-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.810(3)
_cell_angle_beta                 113.380(4)
_cell_angle_gamma                102.982(3)
_cell_formula_units_Z            1
_cell_length_a                   10.7838(4)
_cell_length_b                   10.8947(4)
_cell_length_c                   11.2504(4)
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.8320
_cell_measurement_theta_min      4.5880
_cell_volume                     1174.32(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    -69.00  32.00   1.00    1.00    --  -40.90  57.00 150.00  101
  2  \w    -73.00  35.00   1.00    1.00    --  -40.90  77.00-120.00  108
  3  \w    -69.00  32.00   1.00    1.00    --  -40.90  57.00  30.00  101
  4  \w     72.00 178.00   1.00    1.50    --  104.96  77.00  30.00  106
  5  \w     32.00 131.00   1.00    1.50    --  104.96 -45.00-150.00   99
  6  \w     32.00 131.00   1.00    1.50    --  104.96 -45.00 -30.00   99
  7  \w     22.00 109.00   1.00    1.50    --  104.96 -94.00-180.00   87
  8  \w     33.00 134.00   1.00    1.50    --  104.96 -61.00  90.00  101
  9  \w     22.00 109.00   1.00    1.50    --  104.96 -94.00-120.00   87
 10  \w     22.00 109.00   1.00    1.50    --  104.96 -94.00  90.00   87
 11  \w     22.00 109.00   1.00    1.50    --  104.96 -94.00   0.00   87
 12  \w     17.00 178.00   1.00    1.50    --  104.96   0.00-150.00  161
 13  \w      8.00 117.00   1.00    1.00    --   40.90  77.00-120.00  109
 14  \w     13.00 114.00   1.00    1.00    --   40.90  57.00   0.00  101
 15  \w      8.00 117.00   1.00    1.00    --   40.90  77.00 120.00  109
 16  \w     72.00 143.00   1.00    1.50    --  104.96  77.00-150.00   71
 17  \w     79.00 178.00   1.00    1.50    --  104.96  45.00   0.00   99
 18  \w     52.00 178.00   1.00    1.50    --  104.96  15.00 -30.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0098516000
_diffrn_orient_matrix_UB_12      0.1433563000
_diffrn_orient_matrix_UB_13      0.0090516000
_diffrn_orient_matrix_UB_21      0.1601605000
_diffrn_orient_matrix_UB_22      0.0276474000
_diffrn_orient_matrix_UB_23      0.0697081000
_diffrn_orient_matrix_UB_31      0.0100987000
_diffrn_orient_matrix_UB_32      0.0052082000
_diffrn_orient_matrix_UB_33      -0.1327225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12778
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.111
_diffrn_reflns_theta_min         4.192
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.7600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4075
_reflns_number_total             4275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01272a2.cif
_cod_data_source_block           hasj180309a
_cod_depositor_comments
'Adding full bibliography for 7049859--7049867.cif.'
_cod_original_cell_volume        1174.32(8)
_cod_database_code               7049859
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N Mg F '
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_olex2_refinement_description
;
;
_olex2_date_sample_data_collection 2018-03-09
_olex2_submission_original_sample_id hasj180309a
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.311
_oxdiff_exptl_absorpt_empirical_full_min 0.751