fac-Re(CO)(3) complexes of 2,6-bis(4-substituted-1,2,3-triazol-1-ylmethyl)pyridine "click" ligands: synthesis, characterisation and photophysical properties.
Anderson, Christopher B.; Elliott, Anastasia B. S.; Lewis, James E. M.; McAdam, C. John; Gordon, Keith C.; Crowley, James D.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14625–14632; doi:10.1039/c2dt31569f

data_7020440
_publ_section_title
;
 fac-Re(CO)(3) complexes of
 2,6-bis(4-substituted-1,2,3-triazol-1-ylmethyl)pyridine &quot;click&quot;
 ligands: synthesis, characterisation and photophysical properties.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14625
_journal_page_last               14632
_journal_paper_doi               10.1039/c2dt31569f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C20 H23 F6 N7 O3 P Re'
_chemical_formula_weight         740.62
_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'
_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                 111.892(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.534(5)
_cell_length_b                   10.528(2)
_cell_length_c                   22.827(5)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.17
_cell_volume                     5024.9(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008), ORTEP-3 (Farrugia, 1997), Mercury (Macrae et al., 2008)'
_computing_publication_material
'SHELXL-97, enCIFer (Allen et al., 2004), PLATON (Spek, 2009), PublCIF (Westrip 2010)''
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            128737
_diffrn_reflns_theta_full        26.65
_diffrn_reflns_theta_max         26.65
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    4.983
_exptl_absorpt_correction_T_max  0.4209
_exptl_absorpt_correction_T_min  0.2029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
Disordered hexafluorophosphate (PF6-) anions and disordered
solvent molecules.
;
_refine_diff_density_max         4.197
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10344
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+26.1912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                8904
_reflns_number_total             10344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31569f.txt
_cod_data_source_block           cba_234
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5025(2)
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7020440