fac-Re(CO)3Cl Complexes of [2-(4-R-1H-1,2,3-Triazol-1-yl)methyl]pyridine Inverse “Click” Ligands: A Systematic Synthetic, Spectroscopic, and Computational Study
Anderson, Christopher B.; Elliott, Anastasia B. S.; McAdam, C. John; Gordon, Keith C.; Crowley, James D.; Organometallics 32 (2013) 788–; doi:10.1021/om300868k

data_4079818
_publ_section_title
;
 fac-Re(CO)3Cl Complexes of [2-(4-R-1H-1,2,3-Triazol-1-yl)methyl]pyridine
 Inverse &#x201C;Click&#x201D; Ligands: A Systematic Synthetic,
 Spectroscopic, and Computational Study
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              788
_journal_paper_doi               10.1021/om300868k
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C18 H14 Cl N4 O3 Re, C H4 O'
_chemical_formula_sum            'C19 H18 Cl N4 O4 Re'
_chemical_formula_weight         588.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.774(13)
_cell_angle_beta                 88.194(12)
_cell_angle_gamma                82.644(12)
_cell_formula_units_Z            2
_cell_length_a                   7.449(2)
_cell_length_b                   8.1630(19)
_cell_length_c                   17.482(4)
_cell_measurement_reflns_used    5718
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.58
_cell_volume                     1026.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0899
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17048
_diffrn_reflns_theta_full        30.32
_diffrn_reflns_theta_max         30.32
_diffrn_reflns_theta_min         1.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.084
_exptl_absorpt_correction_T_max  0.8386
_exptl_absorpt_correction_T_min  0.1474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.252
_refine_diff_density_min         -5.578
_refine_diff_density_rms         0.521
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5829
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0689
_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^)+(0.1362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                4533
_reflns_number_total             5829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300868k_si_002.cif
_cod_data_source_block           jdc533b
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1026.2(4)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4079818