Poly[1,3-Dimethyltetrahydropyrimidin-2(1H)-iminium [tri-µ2-cyanido-κ6C:N-dicuprate(I)]]
Corfield, Peter W. R.; Dayrit, Joseph R.; Molbank 2020 (2020) M1170–; doi:10.3390/M1170

data_1559712
_publ_section_title
;
 Poly[1,3-Dimethyltetrahydropyrimidin-2(1H)-iminium
 [tri-&#x00B5;2-cyanido-\k6C:N-dicuprate(I)]]
;
_journal_issue                   4
_journal_name_full               Molbank
_journal_page_first              M1170
_journal_paper_doi               10.3390/M1170
_journal_volume                  2020
_journal_year                    2020
_chemical_formula_moiety         'Cu2 C3 N3, C6 H14 N3'
_chemical_formula_sum            'C9 H14 Cu2 N6'
_chemical_formula_weight         333.34
_chemical_name_systematic
;
poly[1,3-dimethyltetrahydropyrimidin-2(1<i>H</i>)-iminium
[tri-\m~2~-cyanido-\k^6^ C:<i>N</i>-dicuprate(I)]]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 108.570(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5598(14)
_cell_length_b                   14.825(4)
_cell_length_c                   10.853(2)
_cell_measurement_reflns_used    3008
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1305.5(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor,1997)'
_computing_molecular_graphics
'   ORTEP III (Burnett & Johnson, 1996);  Farrugia, 2012     '
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2015)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'combination of \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3190
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.673
_diffrn_reflns_theta_min         2.410
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_T_max  .6
_exptl_absorpt_correction_T_min  .4
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Otwinowski & Minor,1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      1.692(8)
_exptl_crystal_density_method
;
flotation in mixtures of 1,2-dibromethane and 1,2,3-trichloropropane
;
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_preparation       'mounted on glass fibre in air'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2120
_reflns_number_total             3009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            s5.cif
_cod_data_source_block           ajdmpdav4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559712
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.624
_shelx_res_checksum              7198
_shelx_hkl_checksum              46354
_publcif_funding_html
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