Synthesis and coordination chemistry of aminophosphine derivatives of adenineElectronic supplementary information (ESI) available: Preparation of all compounds apart from L1 and complex 11; Tables S1?S8: NMR spectral data of all the compounds. See http://www.rsc.org/suppdata/dt/b3/b303715k
Zhang, Qingzhi; Hua, Guoxiong; Bhattacharyya, Pravat; Slawin, Alexandra M. Z.; Derek Woollins, J.; Dalton Transactions  (2003) 3250–; doi:10.1039/b303715k

data_7013031
_publ_section_title
;
 Synthesis and coordination chemistry of aminophosphine derivatives of
 adenineElectronic supplementary information (ESI) available:
 Preparation of all compounds apart from L1 and complex 11; Tables
 S1?S8: NMR spectral data of all the compounds. See
 http://www.rsc.org/suppdata/dt/b3/b303715k
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3250
_journal_paper_doi               10.1039/b303715k
_journal_year                    2003
_chemical_formula_moiety         'C29 H34 Cl2 Ir N6 P.[C H Cl3]0.5'
_chemical_formula_sum            'C29.5 H34.5 Cl3.5 Ir N6 P'
_chemical_formula_weight         820.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.120(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8735(11)
_cell_length_b                   10.7643(8)
_cell_length_c                   20.7773(15)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      168
_cell_measurement_theta_min      12
_cell_volume                     3293.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.9
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  '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  0.1231
_diffrn_reflns_av_sigmaI/netI    0.1994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15660
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    4.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.687355
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          .05
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.782
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.161
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                2066
_reflns_number_total             4575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303715k.txt
_cod_data_source_block           17
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C29.50 H34.50 Cl3.50 Ir N6 P'
_cod_database_code               7013031