Synthesis, structure, photophysical and electrochemiluminescence properties of Re(I) tricarbonyl complexes incorporating pyrazolyl-pyridyl-based ligands.
Wei, Qiao-Hua; Xiao, Fang-Nan; Han, Li-Jing; Zeng, Shen-Liang; Duan, Ya-Nan; Chen, Guo-Nan; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5078–5085; doi:10.1039/c1dt00015b

data_7015697
_publ_section_title
;
 Synthesis, structure, photophysical and electrochemiluminescence
 properties of Re(I) tricarbonyl complexes incorporating
 pyrazolyl-pyridyl-based ligands.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5078
_journal_page_last               5085
_journal_paper_doi               10.1039/c1dt00015b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C41 H35 Br2 Cl2 N7 O7 Re2'
_chemical_formula_weight         1340.88
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                96.440(2)
_cell_angle_beta                 114.512(2)
_cell_angle_gamma                105.043(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2187(6)
_cell_length_b                   13.2825(5)
_cell_length_c                   14.5639(6)
_cell_measurement_reflns_used    6720
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.40
_cell_volume                     2175.44(17)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47665
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    7.577
_exptl_absorpt_correction_T_max  0.7032
_exptl_absorpt_correction_T_min  0.3769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yollow
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.706
_refine_diff_density_min         -3.520
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+33.3693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                8251
_reflns_number_total             9947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt00015b.txt
_cod_data_source_block           Compoumd_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2175.44(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015697