Alkynyl triphosphine copper complexes: synthesis and photophysical studies.
Chakkaradhari, Gomathy; Belyaev, Andrey A.; Karttunen, Antti J.; Sivchik, Vasily; Tunik, Sergey P.; Koshevoy, Igor O.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13294–13304; doi:10.1039/c5dt01870f

data_7035611
_publ_section_title
;
 Alkynyl triphosphine copper complexes: synthesis and photophysical
 studies.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13294
_journal_page_last               13304
_journal_paper_doi               10.1039/c5dt01870f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '2(C49 H37 Cu N P3), H2 O'
_chemical_formula_sum            'C98 H76 Cu2 N2 O P6'
_chemical_formula_weight         1610.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-05-14 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0017(17)
_cell_length_b                   40.189(3)
_cell_length_c                   17.0010(13)
_cell_measurement_reflns_used    9479
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.86
_cell_volume                     16399(2)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58655
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_min         1.977
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       needle
_exptl_crystal_F_000             6672
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 2684 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8563
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0539P)^2^+22.9309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                6653
_reflns_number_total             8563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01870f2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7035609--7035611.cif.'
_cod_database_code               7035611
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.944
_shelxl_version_number           2014/6
_shelx_res_checksum              21875