Luminescent Cages: Pendant Emissive Units on [Pd2L4](4+) "Click" Cages.
Elliott, Anastasia B. S.; Lewis, James E. M.; van der Salm, Holly; McAdam, C. John; Crowley, James D.; Gordon, Keith C.; Inorganic chemistry 55 (2016) 3440–3447; doi:10.1021/acs.inorgchem.5b02843

data_4347177
_publ_section_title
;
 Luminescent Cages: Pendant Emissive Units on [Pd2L4](4+)
 &quot;Click&quot; Cages.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3440
_journal_page_last               3447
_journal_paper_doi               10.1021/acs.inorgchem.5b02843
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C55 H40.5 F12 N13.5 O0 P2 Ru'
_chemical_formula_weight         1281.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.766(5)
_cell_angle_beta                 81.724(5)
_cell_angle_gamma                77.792(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0407(7)
_cell_length_b                   14.9265(7)
_cell_length_c                   15.1771(11)
_cell_measurement_reflns_used    7274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.1230
_cell_measurement_theta_min      3.5340
_cell_volume                     2837.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_sigmaI/netI    0.1279
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33333
_diffrn_reflns_theta_full        77.11
_diffrn_reflns_theta_max         77.11
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    3.562
_exptl_absorpt_correction_T_max  0.8420
_exptl_absorpt_correction_T_min  0.3162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.876
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         11695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1725P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2421
_refine_ls_wR_factor_ref         0.2828
_reflns_number_gt                8312
_reflns_number_total             11695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02843_si_002.cif
_cod_data_source_block           jl570
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C55 H40.50 F12 N13.50 O0 P2 Ru'
_cod_database_code               4347177