Solvent, Coordinating and Hydrogen-Bond Effects on the Chromic Luminescence of the Cationic Complex [(phen)(H2O)Re(CO)3]+
Mella, Pablo; Cabezas, Karina; Cerda, Carla; Cepeda, Marjorie; Günther, German; Pizarro, Nancy Alejandra; Vega, Andres; New J. Chem. 40 (2016) 6451–6459; doi:10.1039/C6NJ00885B

data_7055578
_publ_section_title
;
 Solvent, Coordinating and Hydrogen-Bond Effects on the Chromic
 Luminescence of the Cationic Complex [(phen)(H2O)Re(CO)3]+
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              6451
_journal_page_last               6459
_journal_paper_doi               10.1039/C6NJ00885B
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C15 H10 N2 O4 Re, C F3 O3 S, C H2 Cl2 '
_chemical_formula_sum            'C17 H12 Cl2 F3 N2 O7 Re S'
_chemical_formula_weight         702.46
_chemical_name_systematic
; 
'triluoromethenesulfonate of aquobromotricarbonylrhenium(I)'
;
_chemical_properties_physical    Luminescent
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_audit_update_record
;
2015-05-29 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                94.367(4)
_cell_angle_beta                 97.337(4)
_cell_angle_gamma                94.165(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9613(15)
_cell_length_b                   10.9689(19)
_cell_length_c                   11.7044(19)
_cell_measurement_reflns_used    4928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.31
_cell_volume                     1133.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8865
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    5.753
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.3858
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0395P)^2^+0.8822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3763
_reflns_number_total             4436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00885b3.cif
_cod_data_source_block           aquo-CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055578