Controllable assembly of rectangular macrocycles bearing different numbers of unsaturated sites based on half-sandwich iridium fragments.
Dang, Li-Long; Lin, Yue-Jian; Jin, Guo-Xin; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6378–6385; doi:10.1039/c8dt00461g

data_7046020
_publ_section_title
;
 Controllable assembly of rectangular macrocycles bearing different
 numbers of unsaturated sites based on half-sandwich iridium fragments.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6378
_journal_page_last               6385
_journal_paper_doi               10.1039/c8dt00461g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C78 H110 F12 Ir6 N8 O24 S4'
_chemical_formula_weight         3053.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-29 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.386(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   24.9090(14)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      3.14
_cell_volume                     5157.1(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0550
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         58.167
_diffrn_reflns_theta_min         3.138
_exptl_absorpt_coefficient_mu    10.694
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
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_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
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_refine_diff_density_max         3.071
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_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0541
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+15.2413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9173
_reflns_number_total             10906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00461g2.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7046019--7046024.cif.'
_cod_database_code               7046020
_shelx_shelxl_version_number     2014/7
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