Tetrakis(<i>tert</i>-butyl isocyanide)copper(I) chloride monohydrate
Imhof, Wolfgang; Halbauer, Kathi; Görls, Helmar; Acta Crystallographica Section E 61 (2005) m1995–m1997; doi:10.1107/S1600536805028606

data_2206873
_publ_section_title
;
 Tetrakis(<i>tert</i>-butyl isocyanide)copper(I) chloride monohydrate
;
_journal_coeditor_code           BT6729
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1995
_journal_page_last               m1997
_journal_paper_doi               10.1107/S1600536805028606
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C5 H9 N)4] Cl , H2 O'
_chemical_formula_moiety         'C20 H36 Cu N4 + , Cl - , H2 O'
_chemical_formula_structural     'Cu (C5 H9 N)4 Cl  (H2 O)'
_chemical_formula_sum            'C20 H38 Cl Cu N4 O'
_chemical_formula_weight         449.53
_chemical_name_systematic
;
tetrakis(tert-butylisocyanide)copper(I) chloride monohydrate
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3933(9)
_cell_length_b                   5.6174(2)
_cell_length_c                   22.3033(8)
_cell_measurement_reflns_used    1947
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.82
_cell_volume                     2805.58(18)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1083
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25405
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1248P)^2^+3.6821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2310
_reflns_number_gt                1947
_reflns_number_total             3233
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6729.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2a2ac
_cod_database_code               2206873
_cod_database_fobs_code          2206873