Exposing elusive cationic magnesium-chloro aggregates in aluminate complexes through donor control.
Brouillet, Etienne V.; Kennedy, Alan R.; Koszinowski, Konrad; McLellan, Ross; Mulvey, Robert E.; Robertson, Stuart D.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5590–5597; doi:10.1039/c6dt00531d

data_7038504
_publ_section_title
;
 Exposing elusive cationic magnesium-chloro aggregates in aluminate
 complexes through donor control.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5590
_journal_page_last               5597
_journal_paper_doi               10.1039/c6dt00531d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C9 H23 Cl2 Mg N3'
_chemical_formula_sum            'C9 H23 Cl2 Mg N3'
_chemical_formula_weight         268.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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;
2015-12-22 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;
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_cell_angle_beta                 101.773(5)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      123.3
_diffrn_detector_area_resol_mean 16.0727
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_diffrn_measured_fraction_theta_max 0.8550
_diffrn_measurement_details
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  1 omega   -1.00   43.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       14.5194   37.0000   60.0000 44

  2 omega  -84.00  -10.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3788  -37.0000  120.0000 74

  3 omega  -82.00    7.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3788  -77.0000  -90.0000 89

  4 omega  -71.00  -46.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3788  130.0000   92.0000 25
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_diffrn_measurement_device_type  'Xcalibur, Eos'
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_diffrn_orient_matrix_UB_23      -0.0115367000
_diffrn_orient_matrix_UB_31      -0.0867716000
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_diffrn_orient_matrix_UB_33      -0.0158801000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -40
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_diffrn_reflns_number            15977
_diffrn_reflns_theta_full        27.0000
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         3.24
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
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_exptl_crystal_density_diffrn    1.2362
_exptl_crystal_description       prism
_exptl_crystal_F_000             1154.9054
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.4182
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_refine_diff_density_rms         0.0746
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_refine_ls_goodness_of_fit_ref   1.0452
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0452
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0356
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_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+1.2396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
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_reflns_limit_h_max              11
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_reflns_limit_l_max              16
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_reflns_number_gt                5779
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6dt00531d2.cif
_cod_data_source_block           evbrm064
_cod_depositor_comments
'Adding full bibliography for 7038500--7038504.cif.'
_cod_database_code               7038504
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C6(H6a,H6b), C7(H7a,H7b), C12(H12a,H12b), C13(H13a,
 H13b), C15(H15a,H15b), C16(H16a,H16b)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C5(H5a,H5b,H5c), C8(H8a,H8b,H8c), C9(H9a,
 H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C14(H14a,H14b,H14c),
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c)
;
_olex2_submission_original_sample_id EVBRM064
_olex2_submission_special_instructions 'No special instructions were received'