Poly[diethylammonium [tetra-μ~2~-cyanido-κ^8^<i>C</i>:<i>N</i>-tricuprate(I)]], a two-dimensional network solid
Corfield, Peter W. R.; Stavola, Thomas James; IUCrData 5 (2020) x200968–; doi:10.1107/S2414314620009682

data_1558656
_publ_section_title
;
 Poly[diethylammonium
 [tetra-\m~2~-cyanido-\k^8^<i>C</i>:<i>N</i>-tricuprate(I)]], a
 two-dimensional network solid
;
_journal_coeditor_code           PK4028
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x200968
_journal_paper_doi               10.1107/S2414314620009682
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '(C4 H12 N1) [Cu3 (C N)4]'
_chemical_formula_moiety         'C4 H12 N1 +, Cu3 C4 N4  -'
_chemical_formula_sum            'C8 H12 Cu3 N5'
_chemical_formula_weight         368.85
_chemical_name_systematic
;
Poly[diethylammonium
[tetra-\m~2~-cyanido-\k^8^<i>C</i>:<i>N</i>-tricuprate(I)]]
;
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 120.444(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6825(8)
_cell_length_b                   8.3355(5)
_cell_length_c                   7.2205(5)
_cell_measurement_reflns_used    791
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.28
_cell_volume                     658.07(8)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>KappaCCD Server Software</i> (Nonius, 1997)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor,1997)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows  (Farrugia,
2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      302(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD'
_diffrn_measurement_method       'combination of \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2500
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.412
_diffrn_reflns_theta_min         3.272
_exptl_absorpt_coefficient_mu    4.783
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Otwinowski & Minor,1997)
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      1.840(10)
_exptl_crystal_density_method    'flotation in CCl4/dibromoethane mixtures'
_exptl_crystal_description       ' irregular block'
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.290
_refine_ls_abs_structure_details
;
 Twinning involves reflection, so the Flack parameter of 0.13 (5)
 implies the presence of a small amount of the inverted form
;
_refine_ls_abs_structure_Flack   0.13(5)
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2017/1 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1487
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.7300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                1191
_reflns_number_total             1487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4028sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1558656
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.701
_shelx_hkl_checksum              89754
_shelx_res_checksum              15046
_cod_database_fobs_code 1558656