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_7117846
_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
'C92 H60 B2 Cu F8 Ir2 N12,2(F6 P),4(C H Cl3),CH3OH'
_chemical_formula_sum            'C97 H68 B2 Cl12 Cu F20 Ir2 N12 O P2'
_chemical_formula_weight         2754.53
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-07-16 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.2790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.6718(17)
_cell_length_b                   33.6481(16)
_cell_length_c                   13.8979(6)
_cell_measurement_reflns_used    8016
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.34
_cell_volume                     14770.2(12)
_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 0.974
_diffrn_measured_fraction_theta_max 0.934
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_laue_measured_fraction_full 0.974
_diffrn_reflns_laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20368
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    2.242
_exptl_absorpt_correction_T_max  0.8961
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5396
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
? 
;
_refine_diff_density_max         3.634
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         20368
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1026P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2082
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                10500
_reflns_number_total             20368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc06427a2.cif.txt
_cod_data_source_block           rac-Ir(ppy)2(1)Cu(BF4)2
_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_database_code               7117846
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.896
_shelxl_version_number           2014-3
_shelx_res_checksum              78543
_shelx_hkl_checksum              61801