Synthesis, structure, and properties of a dialumane supported by pyrazolate ligands.
Snyder, Christopher J.; Zavalij, Peter; Bowen, Kit; Schnöckel, Hansgeorg; Eichhorn, Bryan; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2956–2958; doi:10.1039/c4dt03533j

data_7033390
_publ_section_title
;
 Synthesis, structure, and properties of a dialumane supported by
 pyrazolate ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2956
_journal_page_last               2958
_journal_paper_doi               10.1039/c4dt03533j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C90 H66 Al2 N12 Na2, C7 H8'
_chemical_formula_sum            'C97 H74 Al2 N12 Na2'
_chemical_formula_weight         1507.62
_chemical_name_common            Al-complex
_chemical_name_systematic
;
Al-complex AlPh2pz
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_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_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2012 & ZCIF'
_audit_update_record
;
2014-11-17 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                79.8104(10)
_cell_angle_beta                 85.2777(10)
_cell_angle_gamma                80.2888(9)
_cell_formula_units_Z            1
_cell_length_a                   10.8421(7)
_cell_length_b                   12.1075(7)
_cell_length_c                   15.5072(10)
_cell_measurement_reflns_used    17356
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      2.4
_cell_volume                     1971.9(2)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  'Apex2, SHELXL-2012'
_computing_structure_refinement  'ShelXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0037278
_diffrn_orient_matrix_UB_12      0.0403879
_diffrn_orient_matrix_UB_13      0.0504489
_diffrn_orient_matrix_UB_21      -0.0935863
_diffrn_orient_matrix_UB_22      0.0173653
_diffrn_orient_matrix_UB_23      0.0041933
_diffrn_orient_matrix_UB_31      -0.0030732
_diffrn_orient_matrix_UB_32      -0.0727160
_diffrn_orient_matrix_UB_33      0.0417462
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32694
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.908
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.245
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11388
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+1.3130P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9858
_reflns_number_total             11388
_reflns_threshold_expression     'I > 2\s(I)'
_iucr_refine_instructions_details 'See _shelx_res_file'
_cod_data_source_file            c4dt03533j2.cif
_cod_data_source_block           2410
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033390.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033390
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2012-9
_shelx_res_checksum              56199
_shelx_hkl_checksum              41992