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_7704978
_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 Cu2 N3 P3 2+, 2(B F4 1-)'
_chemical_formula_sum            'C27 H36 B2 Cu2 F8 N3 P3'
_chemical_formula_weight         796.20
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-30 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.6109(11)
_cell_angle_beta                 103.3744(11)
_cell_angle_gamma                99.2242(13)
_cell_formula_units_Z            2
_cell_length_a                   10.1721(5)
_cell_length_b                   12.2241(6)
_cell_length_c                   14.7284(7)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.26
_cell_volume                     1756.52(15)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_data_reduction        'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.063
_diffrn_reflns_theta_min         1.423
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_recrystallization_method
'vapor diffusion of diethyl ether into a dichloromethane solution at r.t.'
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         10279
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0318P)^2^+0.6109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8243
_reflns_number_total             10279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01843k2.cif
_cod_data_source_block           kar197_sq
_cod_depositor_comments
'Adding full bibliography for 7704978--7704982.cif.'
_cod_database_code               7704978
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.845
_shelx_res_checksum              44146
_shelx_fab_checksum              14588