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_7035610
_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_sum            'C53.5 H41 Cu N O2 P3'
_chemical_formula_weight         886.32
_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-2014/6
_audit_update_record
;
2015-05-14 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.316(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3830(10)
_cell_length_b                   16.5769(6)
_cell_length_c                   24.6246(9)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.95
_cell_measurement_theta_min      2.26
_cell_volume                     8765.5(6)
_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-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            93886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.523
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             3672
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         23300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0384P)^2^+11.0348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17050
_reflns_number_total             23300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01870f2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
Adding full bibliography for 7035609--7035611.cif.

2017-03-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C107 H82 Cu2 N2 O4 P6'
_cod_original_formula_weight         1772.64
_cod_original_formula_units_Z            4
_cod_original_cell_volume        8765.4(6)
_cod_database_code               7035610
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.939
_shelxl_version_number           2014/6
_shelx_res_checksum              26434