Luminescent Triphosphine Cyanide d(10) Metal Complexes.
Chakkaradhari, Gomathy; Chen, Yi-Ting; Karttunen, Antti J.; Dau, Minh Thuy; Jänis, Janne; Tunik, Sergey P.; Chou, Pi-Tai; Ho, Mei-Lin; Koshevoy, Igor O.; Inorganic chemistry 55 (2016) 2174–2184; doi:10.1021/acs.inorgchem.5b02581

data_4347005
_publ_section_title
;
 Luminescent Triphosphine Cyanide d(10) Metal Complexes.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2174
_journal_page_last               2184
_journal_paper_doi               10.1021/acs.inorgchem.5b02581
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C43 H33 Cu N P3'
_chemical_formula_sum            'C43 H33 Cu N P3'
_chemical_formula_weight         720.15
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.967(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6045(5)
_cell_length_b                   18.3405(7)
_cell_length_c                   13.6196(5)
_cell_measurement_reflns_used    8529
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.10
_cell_measurement_theta_min      2.30
_cell_volume                     3379.9(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 0.996
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42722
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.871
_diffrn_reflns_theta_min         1.869
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         11556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0414P)^2^+0.5657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8437
_reflns_number_total             11556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02581_si_003.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347005
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.878
_shelxl_version_number           2013-4
_shelx_res_checksum              11597
_shelx_hkl_checksum              27572