(Acetonitrile-κ<i>N</i>)iodidobis(triphenylphosphane-κ<i>P</i>)copper(I)
Wattanakanjana, Yupa; Nimthong, Arunpatcha; Mokakul, Jedsada; Sukpornsawan, Phattarin; Acta Crystallographica Section E 70 (2014) m219–; doi:10.1107/S1600536814010940

data_2239555
_publ_section_title
;
 (Acetonitrile-\k<i>N</i>)iodidobis(triphenylphosphane-\k<i>P</i>)copper(I)
;
_journal_coeditor_code           LH5703
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m219
_journal_paper_doi               10.1107/S1600536814010940
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu I (C2 H3 N) (C18 H15 P)2]'
_chemical_formula_moiety         'C38 H33 Cu I N P2'
_chemical_formula_sum            'C38 H33 Cu I N P2'
_chemical_formula_weight         756.03
_chemical_name_systematic
;
(Acetonitrile-\k<i>N</i>)iodidobis(triphenylphosphane-\k<i>P</i>)copper(I)
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 93.0430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2547(3)
_cell_length_b                   19.3814(6)
_cell_length_c                   19.4249(6)
_cell_measurement_reflns_used    7884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2322
_cell_measurement_theta_min      2.3786
_cell_volume                     3479.31(19)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2012 (Sheldrick, 2008) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20389
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.113
_diffrn_reflns_theta_min         2.390
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.592
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         10066
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+1.2024P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                8394
_reflns_number_total             10066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5703sup1.cf
_cod_data_source_block           I
_cod_database_code               2239555
_cod_database_fobs_code          2239555
_shelx_hkl_checksum              22127
_shelx_res_checksum              23704
_shelxl_version_number           .000002012