Crystal structure of (acetonitrile-κ<i>N</i>)iodido(2-(naphthalen-1-yl)-6-{1-[(2,4,6-trimethylphenyl)imino]ethyl}pyridine-κ^2^<i>N</i>,<i>N</i>')copper(I)
Al-Najjar, Nada; Solan, Gregory A.; Singh, Kuldip; Acta Crystallographica Section E 72 (2016) 1845–1847; doi:10.1107/S2056989016018685

data_2241962
_publ_section_title
;
 Crystal structure of
 (acetonitrile-\k<i>N</i>)iodido(2-(naphthalen-1-yl)-6-{1-[(2,4,6-trimethylphenyl)imino]ethyl}pyridine-\k^2^<i>N</i>,<i>N</i>')copper(I)
;
_journal_coeditor_code           WM5341
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1845
_journal_page_last               1847
_journal_paper_doi               10.1107/S2056989016018685
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu I (C2 H3 N) (C26 H24 N2)]'
_chemical_formula_moiety         'C28 H27 Cu I N3'
_chemical_formula_sum            'C28 H27 Cu I N3'
_chemical_formula_weight         595.97
_chemical_name_systematic
(Acetonitrile-\k<i>N</i>)iodido(2-(naphthalen-1-yl)-6-{1-[(2,4,6-trimethylphenyl)imino]ethyl}pyridine-\k^2^<i>N</i>,<i>N</i>')copper(I)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.942(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.689(3)
_cell_length_b                   8.0775(15)
_cell_length_c                   21.861(4)
_cell_measurement_reflns_used    639
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.179
_cell_measurement_theta_min      2.858
_cell_volume                     2517.4(8)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker APEX 2000 CCD area detector
;
_diffrn_measurement_method       'phi and omega 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  0.1246
_diffrn_reflns_av_sigmaI/netI    0.1514
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19143
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2001)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.809
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.769
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2757
_reflns_number_total             4936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5341sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241962
_cod_database_fobs_code 2241962