Photoreaction of adsorbed diiodomethane: halide effects of a series of neutral palladium(ii) coordination cages.
Noh, Tae Hwan; Lee, Haeri; Kim, Doeon; Moon, Dohyun; Lee, Young-A; Jung, Ok-Sang; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9574–9581; doi:10.1039/c6dt01278g

data_7039226
_publ_section_title
;
 Photoreaction of adsorbed diiodomethane: halide effects of a series of
 neutral palladium(ii) coordination cages.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9574
_journal_page_last               9581
_journal_paper_doi               10.1039/c6dt01278g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C120 H132 Cl12 N24 O18 Pd6 S6'
_chemical_formula_weight         3454.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-29 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   61.733(4)
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_cell_volume                     49665(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            174807
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.999
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_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.924
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.280
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_refine_diff_density_min         -0.386
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12208
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0626
_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^)+(0.1064P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5132
_reflns_number_total             12208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01278g2.cif
_cod_data_source_block           1471902
_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 7039224--7039226.cif.
;
_cod_database_code               7039226
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.845
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              53838