A novel copper(ii)‒lanthanum(iii) metal organic framework as a selective catalyst for the aerobic oxidation of benzylic hydrocarbons and cycloalkenes
Cancino, P.; Vega, A.; Santiago-Portillo, Andrea; Navalon, Sergio; Alvaro, Mercedes; Aguirre, P.; Spodine, E.; García, Hermenegildo; Catal. Sci. Technol. 6 (2016) 3727–; doi:10.1039/C5CY01448D

data_1542279
_publ_section_title
;
 A novel copper(ii)--lanthanum(iii) metal organic framework as a selective
 catalyst for the aerobic oxidation of benzylic hydrocarbons and
 cycloalkenes
;
_journal_issue                   11
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              3727
_journal_paper_doi               10.1039/C5CY01448D
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C42 H28 Cu La4 N6 O36 S2, 2(H2 O) '
_chemical_formula_sum            'C42 H28 Cu La4 N6 O38 S2'
_chemical_formula_weight         1912.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-08 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                108.560(1)
_cell_angle_beta                 106.079(2)
_cell_angle_gamma                97.893(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4008(5)
_cell_length_b                   11.5017(6)
_cell_length_c                   13.7959(7)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.397
_cell_measurement_theta_min      2.976
_cell_volume                     1316.50(12)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1999)'
_computing_publication_material  'SHELXTL-NT (Bruker, 1999)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10281
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    3.775
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             919
_exptl_crystal_preparation       'Catalyzez Oxidation'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5156
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.8940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                4820
_reflns_number_total             5156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cy01448d2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' 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 (25
times).

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542279.cif.
;
_cod_database_code               1542279