Crystal structure of poly[<i>N</i>,<i>N</i>-diethyl-2-hydroxyethan-1-aminium [μ~3~-cyanido-κ^3^<i>C</i>:<i>C</i>:<i>N</i>-di-μ-cyanido-κ^4^<i>C</i>:<i>N</i>-dicuprate(I)]]
Corfield, Peter W. R.; Cleary, Emma; Michalski, Joseph F.; Acta Crystallographica Section E 72 (2016) 892–896; doi:10.1107/S2056989016008781

data_2241711
_publ_section_title
;
 Crystal structure of
 poly[<i>N</i>,<i>N</i>-diethyl-2-hydroxyethan-1-aminium
 [\m~3~-cyanido-\k^3^<i>C</i>:<i>C</i>:<i>N</i>-di-\m-cyanido-\k^4^<i>C</i>:<i>N</i>-dicuprate(I)]]
;
_journal_coeditor_code           WM5295
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              892
_journal_page_last               896
_journal_paper_doi               10.1107/S2056989016008781
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C6 H16 N O) [Cu2 (C N)3]'
_chemical_formula_moiety         'C6 H16 N O +, C3 Cu2  N3 -'
_chemical_formula_sum            'C9 H16 Cu2 N4 O'
_chemical_formula_weight         323.34
_chemical_name_systematic
;Poly[<i>N</i>,<i>N</i>-diethyl-2-hydroxyethan-1-aminium
[\m~3~-cyanido-\k^3^<i>C</i>:<i>C</i>:<i>N</i>-di-\m-cyanido-\k^4^<i>C</i>:<i>N</i>-dicuprate(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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 93.991(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3560(11)
_cell_length_b                   13.7347(13)
_cell_length_c                   11.2928(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      7.19
_cell_volume                     1292.9(3)
_computing_cell_refinement
;
CAD4 (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD4 (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)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  'oriented graphite 200 reflection'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7241
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         25.959
_diffrn_reflns_theta_min         2.338
_diffrn_standards_decay_%        -2.1(5)
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.27
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Busing & Levy, 1957)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      1.667(2)
_exptl_crystal_density_method
;
Flotation in 1,2-dibromopropane/1,2,3-trichloropropane mixtures.
Three independent determinations were made.
;
_exptl_crystal_description       rod
_exptl_crystal_F_000             656
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.3700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                2160
_reflns_number_total             2534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5295sup1.cif
_cod_data_source_block           I
_cod_database_code               2241711
_cod_database_fobs_code          2241711
_shelx_hkl_checksum              93082
_shelx_res_checksum              15835