Crystal structure of (acetonitrile-N)copper(I) cyanide, [Cu(CH~3~CN)] [CN]
Keller, H.-L.; Oldag, T.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 377–378; doi:

data_8102020
_publ_section_title
;
Crystal structure of (acetonitrile-N)copper(I) cyanide, [Cu(CH~3~CN)]
[CN]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              377
_journal_page_last               378
_journal_volume                  221
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C3 H3 Cu1 N2'
_chemical_formula_structural     Cu(CH3CN)(CN)
_chemical_formula_sum            'C3 H3 Cu N2'
_chemical_formula_weight         130.62
_chemical_name_systematic
;
(acetonitrile-N)copper(I) cyanide, Cu(CH3CN)(CN)
;
_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'
_audit_creation_date             2006-04-07T10:46:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.56(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3985(17)
_cell_length_b                   8.1443(16)
_cell_length_c                   7.8362(16)
_cell_measurement_reflns_used    10254
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      3.69
_cell_volume                     479.4(2)
_computing_cell_refinement       'EVAL-CCD (Bruker-Nonius, 2004)'
_computing_data_collection       'HKL2000 Suite (Bruker-Nonius, 2003)'
_computing_data_reduction        'EVAL-CCD (Bruker-Nonius, 2004)'
_computing_molecular_graphics    'Diamond 2.1e (Crystal Impact GbR, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  x1
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10254
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    4.385
_exptl_absorpt_correction_T_max  0.6682
_exptl_absorpt_correction_T_min  0.4069
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             256
_exptl_crystal_id                1
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.19
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+0.4783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                1216
_reflns_number_total             1402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1837.cff
_cod_data_source_block           Cu(CN)C2NH3
_cod_original_cell_volume        479.43(17)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_original_formula_sum        'C3 H3 Cu1 N2'
_cod_database_code               8102020