A triple-function nanotube as a reactant reservoir, reaction platform, and byproduct scavenger for photo-cyclopropanation.
Kim, Jeong Gyun; Noh, Tae Hwan; Cho, Yoonjung; Park, Jin Kyoon; Jung, Ok-Sang; Chemical communications (Cambridge, England) 52 (2016) 2545–2548; doi:10.1039/c5cc09967f

data_7118226
_publ_section_title
;
 A triple-function nanotube as a reactant reservoir, reaction platform,
 and byproduct scavenger for photo-cyclopropanation.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2545
_journal_page_last               2548
_journal_paper_doi               10.1039/c5cc09967f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C42 H35 Cd I4 N3 O6'
_chemical_formula_weight         1297.73
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-12 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   54.7720(11)
_cell_length_b                   54.7720(11)
_cell_length_c                   8.8733(2)
_cell_measurement_reflns_used    4664
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.52
_cell_measurement_theta_min      2.34
_cell_volume                     23053.3(8)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1394
_diffrn_reflns_av_unetI/netI     0.2794
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            43333
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         0.743
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             11088
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   0.958
_exptl_transmission_factor_min   0.715
_refine_diff_density_max         3.186
_refine_diff_density_min         -7.065
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10059
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.2068
_refine_ls_R_factor_gt           0.1110
_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^)+(0.1684P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3318
_refine_ls_wR_factor_ref         0.3636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3536
_reflns_number_total             10059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09967f2.cif
_cod_data_source_block           nth
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118223--7118227.cif.
;
_cod_original_cell_volume        23053.3(11)
_cod_database_code               7118226
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.522
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              36314