Bifunctional silanol-based HBD catalysts for CO2 fixation into cyclic carbonates
Perez-Perez, Jovana; Hernández-Balderas, Uvaldo; Martínez-Otero, Diego; Jancik, Vojtech; New Journal of Chemistry 43 (2019) 18525–18533; doi:10.1039/C9NJ04840E

data_7058964
_publ_section_title
;
 Bifunctional silanol-based HBD catalysts for CO2 fixation into cyclic
 carbonates
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18525
_journal_page_last               18533
_journal_paper_doi               10.1039/C9NJ04840E
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C16 H35 N2 O4 Si, I'
_chemical_formula_sum            'C16 H35 I N2 O4 Si'
_chemical_formula_weight         474.45
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-19 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4247(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9110(2)
_cell_length_b                   12.7103(2)
_cell_length_c                   15.0672(2)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.58
_cell_measurement_theta_min      3.85
_cell_volume                     2198.90(6)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28583
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.891
_diffrn_reflns_theta_min         3.850
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    12.132
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.4369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       Prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         4229
_refine_ls_number_restraints     1348
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+10.5464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4188
_reflns_number_total             4229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04840e2.cif
_cod_data_source_block           Comp_12
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7058964
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.113
_shelx_estimated_absorpt_t_max   0.211
_shelx_res_checksum              46662