Merging of the photocatalysis and copper catalysis in metal‒organic frameworks for oxidative C‒C bond formation
Shi, Dongying; He, Cheng; Qi, Bo; Chen, Cong; Niu, Jingyang; Duan, Chunying; Chem. Sci. 6 (2015) 1035–; doi:10.1039/C4SC02362E

data_1518140
_publ_section_title
;
 Merging of the photocatalysis and copper catalysis in metal--organic
 frameworks for oxidative C--C bond formation
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1035
_journal_paper_doi               10.1039/C4SC02362E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C40 H58 Cu2 K N8 O52 Ru Si W11'
_chemical_formula_weight         3800.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8663(12)
_cell_length_b                   22.1923(15)
_cell_length_c                   22.2835(15)
_cell_measurement_temperature    296(2)
_cell_volume                     8835.3(10)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42658
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    15.044
_exptl_absorpt_correction_T_max  0.1365
_exptl_absorpt_correction_T_min  0.1229
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6876
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         5.265
_refine_diff_density_min         -4.627
_refine_diff_density_rms         0.391
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7765
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_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+678.0471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                6054
_reflns_number_total             7765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02362e2.cif
_cod_data_source_block           cu2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 1518139--1518140.cif.
;
_cod_original_sg_symbol_H-M      'Pccn '
_cod_database_code               1518140