Four new lead(ii)‒iridium(iii) heterobimetallic coordination frameworks: synthesis, structures, luminescence and oxygen-sensing properties
Chen, Yi-Ting; Lin, Chun-Yen; Lee, Gene-Hsiang; Ho, Mei-Lin; CrystEngComm 17 (2015) 2129–; doi:10.1039/C4CE02457E

data_7219347
_publ_section_title
;
 Four new lead(ii)--iridium(iii) heterobimetallic coordination frameworks:
 synthesis, structures, luminescence and oxygen-sensing properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2129
_journal_paper_doi               10.1039/C4CE02457E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C77 H70 Cl Ir2 N8 O19 Pb'
_chemical_formula_weight         2038.45
_chemical_name_systematic
; 
 ? 
;
_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_block_doi                 10.5517/cc10272d
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                66.7678(10)
_cell_angle_beta                 70.8605(9)
_cell_angle_gamma                87.8194(9)
_cell_formula_units_Z            2
_cell_length_a                   13.1493(4)
_cell_length_b                   16.1900(5)
_cell_length_c                   19.3364(6)
_cell_measurement_reflns_used    38230
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.22
_cell_volume                     3553.78(19)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22806
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    6.218
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1986
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.368
_refine_diff_density_min         -4.373
_refine_diff_density_rms         0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         22806
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1363P)^2^+6.9526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                17231
_reflns_number_total             22806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02457e2.cif
_cod_data_source_block           ic15723twin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7219347--7219350.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219347