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_7039224
_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            'C108 H96 Br12 N24 O12 Pd6'
_chemical_formula_weight         3519.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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
_cell_angle_beta                 92.087(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.640(2)
_cell_length_c                   36.606(4)
_cell_measurement_reflns_used    6662
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      16.49
_cell_measurement_theta_min      2.43
_cell_volume                     20624(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.2106
_diffrn_reflns_av_unetI/netI     0.6516
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            198981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.113
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       block
_exptl_crystal_F_000             6816
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1459
_refine_ls_number_reflns         40367
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      0.587
_refine_ls_R_factor_all          0.2509
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7141
_reflns_number_total             40367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01278g2.cif
_cod_data_source_block           1471903
_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               7039224
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.597
_shelx_res_checksum              67863