Crystal structure of tert-butylisocyanide-tricarbonyl-1,10-phenanthroline- rhenium(I) trifluormethanesulfonate, [Re(C~5~H~9~N)(CO)~3~(C~12~H~8~N~2~)] (F~3~CSO~3~)
B. Aechter; J. Knizek; H. Nöth; W. Beck; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 107–109; doi:

data_8101676
_publ_section_title
;
Crystal structure of tert-butylisocyanide-tricarbonyl-1,10-phenanthroline-
rhenium(I) trifluormethanesulfonate, [Re(C~5~H~9~N)(CO)~3~(C~12~H~8~N~2~)]
(F~3~CSO~3~)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              107
_journal_page_last               109
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C21 H17 F3 N3 O6 Re S'
_chemical_formula_weight         682.64
_chemical_name_systematic
; 
t-butylisocyanide-tricarbonyl-1,10-phenanthroline-rhenium(I)-
trifluormethanesulfonate
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-CIF-file updated by CIFRTF'
_cell_angle_alpha                91.63(1)
_cell_angle_beta                 102.74(1)
_cell_angle_gamma                102.52(1)
_cell_formula_units_Z            4
_cell_length_a                   11.931(1)
_cell_length_b                   14.313(1)
_cell_length_c                   14.804(1)
_cell_measurement_reflns_used    182
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14.72
_cell_measurement_theta_min      3.08
_cell_volume                     2399.4(3)
_computing_cell_refinement       'SMART (V4.C50)'
_computing_data_collection       'SMART (V4.C50)'
_computing_data_reduction        'SAINT (V4.D50)'
_computing_molecular_graphics    'XP (SHELXTL-Ver.5)'
_computing_publication_material  'SHELXL (Sheldrick 1993)'
_computing_structure_refinement  'SHELXL (Sheldrick 1993)'
_computing_structure_solution    'XS (SHELXTL-Ver.5)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       Hemisphere
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13857
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.216
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.783
_refine_diff_density_min         -5.136
_refine_diff_density_rms         0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.171
_refine_ls_goodness_of_fit_obs   0.942
_refine_ls_hydrogen_treatment    'Riding model, fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.167
_refine_ls_restrained_S_obs      0.939
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_obs          0.0603
_refine_ls_shift/esd_max         -0.300
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1693P)^2^+42.9105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2627
_refine_ls_wR_factor_obs         0.2023
_reflns_number_observed          6858
_reflns_number_total             7436
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            1267-1337.cff
_cod_data_source_block           aech3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1693P)^2^+42.9105P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1693P)^2^+42.9105P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy-atom-method' was changed
to 'heavy'.

'_atom_sites_solution_hydrogens' value 'geometrically' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2399.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101676