Triple-bridged helical binuclear copper(i) complexes: Head-to-head and head-to-tail isomerism and the solid-state luminescence.
Shamsieva, Aliia V.; Musina, Elvira I.; Gerasimova, Tatiana P.; Strelnik, Igor D.; Strelnik, Anna G.; Kolesnikov, Ilya E.; Kalinichev, Alexey A.; Islamov, Daut R.; Samigullina, Aida I.; Lönnecke, Peter; Katsyuba, Sergey A.; Hey-Hawkins, Evamarie; Karasik, Andrey A.; Sinyashin, Oleg G.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11997–12008; doi:10.1039/d0dt01843k

data_7704981
_publ_section_title
;
 Triple-bridged helical binuclear copper(i) complexes: Head-to-head and
 head-to-tail isomerism and the solid-state luminescence.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11997
_journal_page_last               12008
_journal_paper_doi               10.1039/d0dt01843k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C27 H36 Br Cu2 N3 P3 1+, 2(C2 H6 O), Br 1-'
_chemical_formula_sum            'C31 H48 Br2 Cu2 N3 O2 P3'
_chemical_formula_weight         874.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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;
2020-05-11 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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_computing_molecular_graphics
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 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
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_computing_publication_material
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 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Instit\"ut f\"ur Anorganische Chemie der Universit\"at,
 Tammanstrasse 4, D-3400 G\"ottingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
;
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_number            27187
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_diffrn_reflns_theta_full        30.510
_diffrn_reflns_theta_max         32.635
_diffrn_reflns_theta_min         1.992
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79607
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
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_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11896
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+1.1150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8552
_reflns_number_total             11896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01843k2.cif
_cod_data_source_block           4HT_Br_x2331fin
_cod_depositor_comments
'Adding full bibliography for 7704978--7704982.cif.'
_cod_original_cell_volume        1816.94(15)
_cod_database_code               7704981
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              94780