Novel organoaluminium (and gallium) carboxylate-bridged ring systems
Redshaw, Carl; Elsegood, Mark R. J.; Chemical Communications  (2001) 2016–; doi:10.1039/b106113p

data_7115025
_publ_section_title
;
 Novel organoaluminium (and gallium) carboxylate-bridged ring systems
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2016
_journal_paper_doi               10.1039/b106113p
_journal_year                    2001
_chemical_formula_sum            'C94 H115 Al4 N5 O12'
_chemical_formula_weight         1614.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.703(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8616(19)
_cell_length_b                   27.115(3)
_cell_length_c                   19.081(2)
_cell_measurement_reflns_used    15543
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.62
_cell_volume                     9195.5(17)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker  SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6878
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_sigmaI/netI    0.1431
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59798
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         23109
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                10681
_reflns_number_total             23109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106113p.txt
_cod_data_source_block           1
_cod_original_cell_volume        9195.6(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7115025