Dichlorido(9-methyladenine-κ<i>N</i>^7^)(η^5^-pentamethylcyclopentadienyl)iridium(III) dichloromethane solvate
Bruhn, Clemens; Küger, Thomas; Steinborn, Dirk; Acta Crystallographica Section E 64 (2008) m455–m456; doi:10.1107/S1600536808003760

data_2217768
_publ_section_title
;Dichlorido(9-methyladenine-\k<i>N</i>^7^)(\h^5^-pentamethylcyclopentadienyl)iridium(III)
 dichloromethane solvate
;
_journal_coeditor_code           FJ2096
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m455
_journal_page_last               m456
_journal_paper_doi               10.1107/S1600536808003760
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ir (C10 H15) Cl2 (C6 H7 N5)] , C H2 Cl2'
_chemical_formula_moiety         'C16 H22 Cl2 Ir N5 , C H2 Cl2'
_chemical_formula_sum            'C17 H24 Cl4 Ir N5'
_chemical_formula_weight         632.41
_chemical_name_systematic
;
Dichlorido(9-methyladenine-\k<i>N</i>^7^)(\h^5^-
pentamethylcyclopentadienyl)iridium(III) dichloromethane solvate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                71.338(15)
_cell_angle_beta                 83.83(3)
_cell_angle_gamma                78.003(14)
_cell_formula_units_Z            2
_cell_length_a                   7.294(2)
_cell_length_b                   11.8698(14)
_cell_length_c                   13.649(3)
_cell_measurement_pressure       100.0(10)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      6.5
_cell_volume                     1094.1(4)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 2002)'
_computing_data_collection       'STADI4 (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe STADI-4'
_diffrn_measurement_method       'profile data from \w/2\q'
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4132
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.603
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.869
_refine_diff_density_min         -3.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0666P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                3246
_reflns_number_total             3807
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2096.cif
_cod_data_source_block           I
_cod_original_cell_volume        1094.0(4)
_cod_database_code               2217768
_cod_database_fobs_code          2217768