Blue-green emissive cationic iridium(III) complexes using partially saturated strongly-donating guanidyl-pyridine/-pyrazine ancillary ligands
Kamrul Hasan; Amlan K. Pal; Thomas Auvray; Eli Zysman-Colman; Garry S. Hanan; Chem.Commun. 51 (2015) 14060–; doi:10.1039/C5cc04069H

data_7117730
_publ_section_title
;
 Blue-green emissive cationic iridium(III) complexes using partially
 saturated strongly-donating guanidyl-pyridine/-pyrazine ancillary ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              14060
_journal_paper_doi               10.1039/C5cc04069H
_journal_volume                  51
_journal_year                    2015
_chemical_compound_source        'Synthesized chemically by authors'
_chemical_formula_moiety         'C33 H31 Ir N7, F6 P, C H2 Cl2'
_chemical_formula_sum            'C34 H33 Cl2 F6 Ir N7 P'
_chemical_formula_weight         947.74
_chemical_melting_point          ?
_chemical_name_systematic
'[(Bis(2-phenyl-pyridine))(1-Pyrazin-2-yl-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine)]iridium(III) hexafluorophosphate dichloromethane'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-07-21 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9180(12)
_cell_length_b                   16.0878(17)
_cell_length_c                   39.160(4)
_cell_measurement_reflns_used    9449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.04
_cell_measurement_theta_min      4.78
_cell_volume                     6878.3(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            110188
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.085
_diffrn_reflns_theta_min         1.963
_exptl_absorpt_coefficient_mu    6.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       plate
_exptl_crystal_F_000             3728
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Slow evaporation of dichloromethane solution of the title compound'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.7517
_exptl_transmission_factor_min   0.5796
_refine_diff_density_max         3.228
_refine_diff_density_min         -5.286
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+192.1591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.1875
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                6939
_reflns_number_total             7694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04069h2.cif
_cod_data_source_block           Amn135_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        6878.4(13)
_cod_database_code               7117730
_shelx_estimated_absorpt_t_min   0.493
_shelx_estimated_absorpt_t_max   0.935
_shelxl_version_number           2013-4
_shelx_res_checksum              52323