Molecular rare earth metal alumosilicates
Huerta-Lavorie, Raúl; Báez-Rodríguez, Dana V.; García-Ríos, Jessica; Martínez-Vollbert, Emiliano; Martínez-Otero, Diego; Jancik, Vojtech; Dalton Trans.  (2017) –; doi:10.1039/C7DT00874K

data_7042755
_publ_section_title
;
 Molecular rare earth metal alumosilicates
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00874K
_journal_year                    2017
_chemical_formula_moiety         'C84 H128 Al2 N4 O10 Si2 Sm2, 3(C7 H8)'
_chemical_formula_sum            'C105 H152 Al2 N4 O10 Si2 Sm2'
_chemical_formula_weight         2041.14
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     intrinsic-phases
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-10 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8631(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4544(2)
_cell_length_b                   28.3375(4)
_cell_length_c                   28.8714(4)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.19
_cell_measurement_theta_min      3.06
_cell_volume                     10184.1(3)
_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    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            120819
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.416
_diffrn_reflns_theta_min         2.185
_diffrn_source                   'Fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.413
_exptl_absorpt_correction_T_max  0.1967
_exptl_absorpt_correction_T_min  0.0650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       prism
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.142
_refine_diff_density_max         2.058
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1380
_refine_ls_number_reflns         18591
_refine_ls_number_restraints     1575
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+7.6584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18103
_reflns_number_total             18591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00874k2.cif
_cod_data_source_block           Comp4
_cod_database_code               7042755
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.200
_shelx_estimated_absorpt_t_max   0.348
_shelx_res_checksum              13463