A ligand substituted tungsten iodide cluster: luminescence vs. singlet oxygen production.
Riehl, Lara; Seyboldt, Alexander; Ströbele, Markus; Enseling, David; Jüstel, Thomas; Westberg, Michael; Ogilby, Peter R.; Meyer, H-Jürgen; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15500–15506; doi:10.1039/c6dt02471h

data_7040580
_publ_section_title
;
 A ligand substituted tungsten iodide cluster: luminescence vs. singlet
 oxygen production.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15500
_journal_page_last               15506
_journal_paper_doi               10.1039/c6dt02471h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C32 H72 N2, I14 W6'
_chemical_formula_sum            'C32 H72 I14 N2 W6'
_chemical_formula_weight         3122.23
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2015-05-04 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.776(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   11.5768(2)
_cell_length_b                   11.4916(3)
_cell_length_c                   24.5672(5)
_cell_measurement_temperature    298
_cell_volume                     3245.49(12)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  StadIP
_diffrn_radiation_monochromator  Germanium
_diffrn_radiation_type           'Cu Kalpha1'
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    70.649
_exptl_crystal_colour            Orange
_exptl_crystal_description       Powder
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_pd_char_colour                  orange
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        100.00000
_pd_meas_2theta_range_min        3.00000
_pd_meas_number_of_points        6468
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        100.0000
_pd_proc_2theta_range_min        3.0000
_pd_proc_ls_background_function  manual
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     5
_pd_proc_ls_prof_R_factor        4.7759
_pd_proc_ls_prof_wR_expected     6.2110
_pd_proc_ls_prof_wR_factor       6.3352
_pd_proc_wavelength              1.540598
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.02
_refine_ls_number_parameters     105
_refine_ls_number_reflns         3475
_refine_ls_number_restraints     53
_refine_ls_R_I_factor            6.1870
_refine_ls_shift/su_max          0.00
_cod_data_source_file            c6dt02471h2.cif
_cod_data_source_block           (TBA)2W6I14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 7040580--7040581.cif.

 Adding full bibliography for 7040580--7040581.cif.

2018-09-03
Formula fixed to be consistent with given Z value
                 miguel
;
_cod_original_formula_sum            'C16 H36 I7 N W3'
_cod_original_formula_moiety         'C32 H72 N2, I24 W6'
_cod_original_cell_volume        3245.5(1)
_cod_database_code               7040580
_pd_proc_ls_prof_cr_factor       14.0416
_pd_proc_ls_prof_cwr_factor      13.3212
_pd_proc_ls_prof_cwr_expected    13.0599
_pd_proc_ls_prof_chi2            1.0404
_pd_proc_ls_prof_echi2           1.0513