Crystal structure of catena-poly[bis(μ2-dicyanamide-κ2 N:N′)-bis(4-vinylpyridine-κN)-copper(II)], C18H14CuN8
Tan, Chong; Zhang, Tong; Yi, Xiaodong; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 575–576; doi:10.1515/ncrs-2023-0100

data_8107498
_publ_section_title
;
 Crystal structure of catena-poly[bis(\m2-dicyanamide-\k2
 N:N&#x2032;)-bis(4-vinylpyridine-\kN)-copper(II)], C18H14CuN8
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              575
_journal_page_last               576
_journal_paper_doi               10.1515/ncrs-2023-0100
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C18 H14 Cu N8'
_chemical_formula_sum            'C18 H14 Cu N8'
_chemical_formula_weight         405.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                110.174(6)
_cell_angle_beta                 105.036(5)
_cell_angle_gamma                92.219(5)
_cell_formula_units_Z            1
_cell_length_a                   7.2431(5)
_cell_length_b                   7.3783(5)
_cell_length_c                   9.8740(6)
_cell_measurement_reflns_used    3139
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4690
_cell_measurement_theta_min      4.9810
_cell_volume                     473.55(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -64.00 -36.00   0.50    0.66    -- -104.94  57.00 -90.00   56
  2  \w    -66.00 -39.00   0.50    0.66    -- -104.94  57.00  30.00   54
  3  \w    -41.00   9.00   0.50    0.17    --  -49.75  38.00 120.00  100
  4  \w     -3.00  23.00   0.50    0.17    --  -49.75  37.00  51.00   52
  5  \w    -37.00  -7.00   0.50    0.17    --  -49.75  37.00  51.00   60
  6  \w    -67.00 -42.00   0.50    0.66    -- -104.94 125.00 120.00   50
  7  \w    -99.00 -73.00   0.50    0.66    -- -104.94 125.00 120.00   52
  8  \w   -102.00 -46.00   0.50    0.17    --  -49.75 -37.00-103.00  112
  9  \w     46.00  72.00   0.50    0.66    --  108.69   0.00 -60.00   52
 10  \w    118.00 150.00   0.50    0.66    --  108.69   0.00 -60.00   64
 11  \w    129.00 156.00   0.50    0.66    --  108.69  37.00  51.00   54
 12  \w     55.00 114.00   0.50    0.17    --   53.50  37.00  51.00  118
 13  \w     45.00 102.00   0.50    0.66    --  108.69 -77.00 -60.00  114
 14  \w     41.00  66.00   0.50    0.66    --  108.69 -57.00 -30.00   50
 15  \w     38.00  66.00   0.50    0.66    --  108.69 -57.00  30.00   56
 16  \w    -18.00  26.00   0.50    0.17    --   53.50 -19.00 120.00   88
 17  \w     37.00  64.00   0.50    0.66    --  108.69 -57.00  60.00   54
 18  \w     14.00  42.00   0.50    0.17    --   53.50 -37.00-103.00   56
 19  \w     -3.00  22.00   0.50    0.17    --   53.50 -19.00-120.00   50
 20  \w    -16.00  27.00   0.50    0.17    --   53.50 -57.00-120.00   86
 21  \w     32.00  63.00   0.50    0.17    --   53.50 -57.00-120.00   62
 22  \w     79.00 108.00   0.50    0.66    --  108.69-125.00 -30.00   58
 23  \w     39.00  85.00   0.50    0.66    --  108.69 -99.00 -90.00   92
 24  \w     45.00  74.00   0.50    0.66    --  108.69-125.00 -30.00   58
 25  \w     42.00 105.00   0.50    0.66    --  108.69 -99.00-150.00  126
 26  \w     55.00 105.00   0.50    0.66    --  108.69-125.00  60.00  100
 27  \w     73.00 111.00   0.50    0.66    --  108.69-125.00 120.00   76
 28  \w     43.00  69.00   0.50    0.66    --  108.69-125.00 120.00   52
 29  \w     39.00  66.00   0.50    0.66    --  108.69 -99.00 150.00   54
 30  \w     71.00 100.00   0.50    0.66    --  108.69 -99.00 150.00   58
 31  \w     81.00 106.00   0.50    0.66    --  108.69 -99.00 120.00   50
 32  \w     51.00  77.00   0.50    0.66    --  108.69 -99.00 120.00   52
 33  \w   -172.00 -97.00   0.50    0.66    -- -104.94 -38.00  30.00  150
 34  \w   -167.00-105.00   0.50    0.66    -- -104.94 -19.00 120.00  124
 35  \w   -165.00-101.00   0.50    0.66    -- -104.94 -37.00-103.00  128
 36  \w   -139.00-104.00   0.50    0.66    -- -104.94 -19.00-180.00   70
 37  \w   -177.00-145.00   0.50    0.66    -- -104.94 -19.00-180.00   64
 38  \w   -127.00-107.50   0.50    0.66    -- -104.94 -99.00   0.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1897257000
_diffrn_orient_matrix_UB_12      -0.0594404000
_diffrn_orient_matrix_UB_13      0.0751399000
_diffrn_orient_matrix_UB_21      -0.1071935000
_diffrn_orient_matrix_UB_22      -0.2029204000
_diffrn_orient_matrix_UB_23      -0.0356083000
_diffrn_orient_matrix_UB_31      0.0447932000
_diffrn_orient_matrix_UB_32      -0.0760309000
_diffrn_orient_matrix_UB_33      -0.1525373000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4781
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.069
_diffrn_reflns_theta_min         4.987
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       flaky
_exptl_crystal_F_000             207
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0498P)^2^+0.2465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1707
_reflns_number_total             1910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0100_suppl_001.cif
_cod_data_source_block           a
_cod_database_code               8107498