Synthesis, structure and photophysical properties of two tetranuclear copper(I) iodide complexes based on acetylpyridine and diphosphine mixed ligands
Cao, Bing-Jun; Li, Ran; Huang, Xi-He; Acta Crystallographica Section C 77 (2021) 61–67; doi:10.1107/S2053229620016745

data_2022308
_publ_section_title
;
 Synthesis, structure and photophysical properties of two tetranuclear
 copper(I) iodide complexes based on acetylpyridine and diphosphine mixed
 ligands
;
_journal_coeditor_code           KY3202
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              61
_journal_page_last               67
_journal_paper_doi               10.1107/S2053229620016745
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cu4 I4 (C6 H7 N O)2 (C27 H26 P2)2]'
_chemical_formula_sum            'C68 H66 Cu4 I4 N2 O2 P4'
_chemical_formula_weight         1828.86
_chemical_name_systematic
'[\m~2~-1,3-Bis(diphenylphosphanyl)propane-\k^2^<i>P</i>:<i>P</i>']di-\m~3~-iodido-di-\m~2~-iodido-[1-(pyridin-4-yl)ethan-1-one-\k<i>N</i>]tetracopper(I)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_cell_measurement_temperature    293(2)
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_computing_cell_refinement
;
RAPID AUTO (Rigaku, 1998)
;
_computing_data_collection
;
RAPID AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
RAPID AUTO (Rigaku, 1998)
;
_computing_molecular_graphics
;
SHELXTL/PC (Sheldrick, 1993)
;
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;
SHELXL97 (Sheldrick, 2008)
;
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;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-axis RAPID'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.1584
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.992
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_T_max  1.0000
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_exptl_absorpt_process_details
;
(RAPID AUTO; Rigaku, 1998)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.313
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                3380
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3202sup1.cif
_cod_data_source_block           CuL4
_cod_depositor_comments
'Adding full bibliography for 2022307--2022308.cif.'
_cod_original_cell_volume        1693.2(8)
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