Advances in understanding the structure-catalyst activity relationship of green Indium MOFs catalysts in the solvent-free ketones cyanosilylation
Monge, Angeles; Gutierrez-Puebla, Enrique; Iglesias, Marta; Snejko, Natalia; Aguirre, Lina Maria; RSC Adv.  (2014) –; doi:10.1039/C4RA13924K

data_7219140
_publ_section_title
;
 Advances in understanding the structure-catalyst activity relationship of
 green Indium MOFs catalysts in the solvent-free ketones cyanosilylation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA13924K
_journal_year                    2014
_chemical_formula_moiety         'C71 H40 F18 In2 N4 O12, 2(H2 O)'
_chemical_formula_sum            'C71 H44 F18 In2 N4 O14'
_chemical_formula_weight         1748.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-11 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 129.0550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.6149(5)
_cell_length_b                   12.4824(2)
_cell_length_c                   21.4240(3)
_cell_measurement_reflns_used    5876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.68
_cell_measurement_theta_min      3.49
_cell_volume                     6773.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8316
_diffrn_reflns_theta_full        64.36
_diffrn_reflns_theta_max         64.36
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    6.516
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_correction_T_min  0.5619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+21.1417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                4539
_reflns_number_total             5474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra13924k2.cif
_cod_data_source_block           InPF-13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        6772.97(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum
;
C71 H44 F18 In2 N4 O14
;
_cod_database_code               7219140