Sodium bis(ethylenediamine)copper(II) tetracyanidocuprate(I)
Corfield, Peter W. R.; Dobbs, Robert K.; Bell, Brian; Acta Crystallographica Section E 69 (2013) m307–m308; doi:10.1107/S1600536813012075

data_2237947
_publ_section_title
;
 Sodium bis(ethylenediamine)copper(II) tetracyanidocuprate(I)
;
_journal_coeditor_code           LH5608
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m307
_journal_page_last               m308
_journal_paper_doi               10.1107/S1600536813012075
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Na [Cu (C2 H8 N2)2] [Cu (C N)4]'
_chemical_formula_moiety         'Na +, C4 H16 Cu N4 2+, C4 Cu N4 3-'
_chemical_formula_sum            'C8 H16 Cu2 N8 Na'
_chemical_formula_weight         374.36
_chemical_name_systematic
;
Sodium bis(ethylenediamine)copper(II) tetracyanidocuprate(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     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8420(10)
_cell_length_b                   10.7430(10)
_cell_length_c                   15.268(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.7
_cell_volume                     1435.0(4)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1994)'
_computing_data_reduction
;
data reduction followed procedures in Corfield <i>et al.</i> (1973);
data were averaged with a local version of SORTAV (Blessing, 1989)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and  <i>XABS2</i> (Parkin <i>et al.</i>, 1995)'
_computing_structure_solution    'locally modified program (Corfield, 1984)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5288
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         70.20
_diffrn_reflns_theta_min         5.05
_diffrn_standards_decay_%        11
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Busing & Levy (1957)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      1.732(3)
_exptl_crystal_density_method
; flotation in 1-bromobutane/1,1,4,4-tetrabutane mixtures.
Four independent determinations were made.
;
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0293
_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^+1.1600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                2614
_reflns_number_total             2679
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5608.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237947
_cod_database_fobs_code          2237947