Molecular tectonics: heterometallic (Ir,Cu) grid-type coordination networks based on cyclometallated Ir(III) chiral metallatectons
Chaojie Xu; Aurelie Guenet; Nathalie Kyritsakas; Jean-Marc Planeix; Mir Wais Hosseini; Chem.Commun. 51 (2015) 14785–; doi:10.1039/C5cc06427A

data_7117843
_publ_section_title
;
 Molecular tectonics: heterometallic (Ir,Cu) grid-type coordination
 networks based on cyclometallated Ir(III) chiral metallatectons
;
_journal_name_full               Chem.Commun.
_journal_page_first              14785
_journal_paper_doi               10.1039/C5cc06427A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C46 H30 Ir N6 , P F6, H2 O'
_chemical_formula_sum            'C46 H32 F6 Ir N6 O P'
_chemical_formula_weight         1021.95
_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_creation_method           SHELXL-97
_audit_update_record
;
2015-07-16 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                104.5710(10)
_cell_angle_beta                 106.4530(10)
_cell_angle_gamma                93.4910(10)
_cell_formula_units_Z            4
_cell_length_a                   13.9900(3)
_cell_length_b                   15.4250(3)
_cell_length_c                   23.9686(7)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.25
_cell_volume                     4752.1(2)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24960
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_correction_T_min  0.8450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details          ' '
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1160
_refine_ls_number_reflns         24960
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.8248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                17194
_reflns_number_total             24960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc06427a2.cif.txt
_cod_data_source_block           rac-Ir(ppy)2(1)PF6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117843