Chlorido(ethylenediamine-κ^2^<i>N</i>)(η^5^-pentamethylcyclopentadienyl)iridium(III) trifluoromethanesulfonate
Michael Scharwitz; Tobias van Almsick; William S. Sheldrick; Acta Crystallographica Section E 63 (2007) m1469–m1470; doi:10.1107/S1600536807019575

data_2213186
_publ_section_title
;Chlorido(ethylenediamine-\k^2^<i>N</i>)(\h^5^-pentamethylcyclopentadienyl)iridium(III)
 trifluoromethanesulfonate
;
_journal_coeditor_code           BT2350
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1469
_journal_page_last               m1470
_journal_paper_doi               10.1107/S1600536807019575
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ir (C10 H15) Cl (C2 H8 N2)] (C F3 O3 S1)'
_chemical_formula_moiety         'C12 H23 Cl Ir N2 +, C F3 O3 S -'
_chemical_formula_sum            'C13 H23 Cl F3 Ir N2 O3 S'
_chemical_formula_weight         572.04
_chemical_name_systematic
;Chlorido(ethylenediamine-\k^2^N)(\h^5^-pentamethylcyclopentadienyl)iridium(III)
trifluoromethanesulfonate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   15.400(5)
_cell_length_b                   8.5728(16)
_cell_length_c                   14.202(5)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      12.650
_cell_measurement_theta_min      3.522
_cell_volume                     1875.0(10)
_computing_cell_refinement       R3m/V
_computing_data_collection       '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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2309
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.417
_exptl_absorpt_correction_T_max  0.308
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.926
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0415P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                1308
_reflns_number_total             1743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2350.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_original_cell_volume        1874.9(10)
_cod_original_sg_symbol_Hall     '-P 2ac 2n '
_cod_database_code               2213186
_cod_database_fobs_code          2213186