Crystal structure of [1-(2,6-diisopropylphenyl)-2,4-bis(dimethylamino)-5-trimethylsilyl-1,3,5-triazapentadienyl-κ2N1,N5](triphenylphosphane-κP)copper(I)
Li, Feiguang; Yan, Lei; Tong, Hongbo; Zhou, Meisu; Acta Crystallographica Section E Crystallographic Communications 71 (2015) m54–; doi:10.1107/S2056989015002169

data_2019848
_publ_section_title
;
 Crystal structure of
 [1-(2,6-diisopropylphenyl)-2,4-bis(dimethylamino)-5-trimethylsilyl-1,3,5-triazapentadienyl-\k2N1,N5](triphenylphosphane-\kP)copper(I)
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              m54
_journal_paper_doi               10.1107/S2056989015002169
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C21 H38 N5 Si) (C18 H15 P)]'
_chemical_formula_moiety         'C39 H53 Cu N5 P Si'
_chemical_formula_sum            'C39 H53 Cu N5 P Si'
_chemical_formula_weight         714.46
_chemical_name_systematic
'[1-(2,6-Diisopropylphenyl)-2,4-bis(dimethylamino)-5-trimethylsilyl-1,3,5-triazapentadienyl-\k^2^<i>N</i>^1^,<i>N</i>^5^](triphenylphosphane-\k<i>P</i>)copper(I)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.601(4)
_cell_angle_beta                 90.867(3)
_cell_angle_gamma                108.240(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7935(16)
_cell_length_b                   11.2141(18)
_cell_length_c                   19.570(3)
_cell_measurement_reflns_used    1276
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      18.72
_cell_measurement_theta_min      2.48
_cell_volume                     1974.9(5)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
APEX2 (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.1738
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11084
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.8376
_exptl_absorpt_correction_T_min  0.8175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2000)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6988
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.751
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                3246
_reflns_number_total             6988
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2294sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1974.8(6)
_cod_database_code               2019848
_cod_database_fobs_code          2019848