Homo- and heteroalumoxane silicates
García-Ríos, Jessica; Hernández-Campos, René Francisco; Rascón-Cruz, Fernando; Moreno-Martínez, Víctor Augusto; Huerta-Lavorie, Raúl; Velázquez-Carmona, Miguel-Ángel; Cea-Olivares, Raymundo; Martínez-Otero, Diego; Jancik, Vojtech; RSC Advances 5 (2015) 99722–; doi:10.1039/C5RA18481A

data_7235992
_publ_section_title
;
 Homo- and heteroalumoxane silicates
;
_journal_issue                   121
_journal_name_full               'RSC Advances'
_journal_page_first              99722
_journal_paper_doi               10.1039/C5RA18481A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C41 H71 Al Ga2 N2 O5 Si, 0.5(C7 H8)'
_chemical_formula_sum            'C44.5 H75 Al Ga2 N2 O5 Si'
_chemical_formula_weight         912.57
_chemical_properties_physical    'Air-sensitive, Moisture-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-25 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                60.5450(10)
_cell_angle_beta                 83.8700(10)
_cell_angle_gamma                77.3160(10)
_cell_formula_units_Z            4
_cell_length_a                   11.2360(10)
_cell_length_b                   22.588(2)
_cell_length_c                   22.603(2)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.31
_cell_volume                     4873.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17634
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.251
_diffrn_reflns_theta_min         1.035
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.4288
_exptl_absorpt_correction_T_min  0.2143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2012/1, Sheldrick'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       prism
_exptl_crystal_F_000             1940
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         17634
_refine_ls_number_restraints     3017
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0638
_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^)+(0.0927P)^2^+4.3718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13982
_reflns_number_total             17634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra18481a2.cif
_cod_data_source_block           Comp8
_cod_original_cell_volume        4873.2(7)
_cod_original_formula_sum        'C44.50 H75 Al Ga2 N2 O5 Si'
_cod_database_code               7235992
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.912
_shelx_res_checksum              31717