Proton-induced reversible modulation of the luminescent output of rhenium(I), iridium(III), and ruthenium(II) tetrazolate complexes.
Werrett, Melissa V.; Muzzioli, Sara; Wright, Phillip J.; Palazzi, Antonio; Raiteri, Paolo; Zacchini, Stefano; Massi, Massimiliano; Stagni, Stefano; Inorganic chemistry 53 (2014) 229–243; doi:10.1021/ic402187e

data_4337559
_publ_section_title
;
 Proton-induced reversible modulation of the luminescent output of
 rhenium(I), iridium(III), and ruthenium(II) tetrazolate complexes.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              229
_journal_page_last               243
_journal_paper_doi               10.1021/ic402187e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C24 H16.5 F3 N6 O6.25 Re S'
_chemical_formula_weight         764.19
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.0780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.563(3)
_cell_length_b                   19.134(2)
_cell_length_c                   12.9609(14)
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.1145
_cell_measurement_theta_min      2.553
_cell_volume                     5812.2(11)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28652
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    4.321
_exptl_absorpt_correction_T_max  0.6718
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1116 (selected reflections only, before parameter refinement)
 R(int) =  0.0509 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+7.8510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                4508
_reflns_number_total             5407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402187e_si_002.cif
_cod_data_source_block           c2c_RX4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C24 H16.50 F3 N6 O6.25 Re S'
_cod_database_code               4337559