Chlorido(η^5^-pentamethylcyclopentadienyl)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iridium(III) trifluoromethanesulfonate
Michael Scharwitz; Sven Schäfer; Tobias van Almsick; William S. Sheldrick; Acta Crystallographica Section E 63 (2007) m1111–m1113; doi:10.1107/S1600536807011750

data_2212793
_publ_section_title
;Chlorido(\h^5^-pentamethylcyclopentadienyl)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')iridium(III)
 trifluoromethanesulfonate
;
_journal_coeditor_code           BT2291
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1111
_journal_page_last               m1113
_journal_paper_doi               10.1107/S1600536807011750
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ir (C10 H15) Cl (C12 H8 N2)] C F3 S O3'
_chemical_formula_moiety         'C22 H23 Cl Ir N2 +, C F3 O3 S -'
_chemical_formula_sum            'C23 H23 Cl F3 Ir N2 O3 S'
_chemical_formula_weight         692.14
_chemical_name_systematic
;
Chlorido(\h^5^-pentamethylcyclopentadienyl)(1,10-phenanthroline-
\k^2^N,N')iridium(III) trifluoromethanesulfonate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.266(4)
_cell_length_b                   12.848(7)
_cell_length_c                   22.977(12)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      9.56
_cell_measurement_theta_min      2.876
_cell_volume                     2440(2)
_computing_cell_refinement       'Siemens R3m/V'
_computing_data_collection       'Siemens R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3200
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.717
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.672
_refine_diff_density_min         -1.033
_refine_ls_abs_structure_details 'Flack (1983), 548 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.039(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0189P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                2346
_reflns_number_total             2997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2291.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2212793
_cod_database_fobs_code          2212793