#------------------------------------------------------------------------------
#$Date: 2023-09-18 10:16:41 +0300 (Mon, 18 Sep 2023) $
#$Revision: 286371 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/74/8107498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8107498
loop_
_publ_author_name
'Tan, Chong'
'Zhang, Tong'
'Yi, Xiaodong'
_publ_section_title
;
 Crystal structure of catena-poly[bis(\m2-dicyanamide-\k2
 N:N′)-bis(4-vinylpyridine-\kN)-copper(II)], C18H14CuN8
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für 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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -36.00   0.50    0.66    -- -104.94  57.00 -90.00   56
  2  ω    -66.00 -39.00   0.50    0.66    -- -104.94  57.00  30.00   54
  3  ω    -41.00   9.00   0.50    0.17    --  -49.75  38.00 120.00  100
  4  ω     -3.00  23.00   0.50    0.17    --  -49.75  37.00  51.00   52
  5  ω    -37.00  -7.00   0.50    0.17    --  -49.75  37.00  51.00   60
  6  ω    -67.00 -42.00   0.50    0.66    -- -104.94 125.00 120.00   50
  7  ω    -99.00 -73.00   0.50    0.66    -- -104.94 125.00 120.00   52
  8  ω   -102.00 -46.00   0.50    0.17    --  -49.75 -37.00-103.00  112
  9  ω     46.00  72.00   0.50    0.66    --  108.69   0.00 -60.00   52
 10  ω    118.00 150.00   0.50    0.66    --  108.69   0.00 -60.00   64
 11  ω    129.00 156.00   0.50    0.66    --  108.69  37.00  51.00   54
 12  ω     55.00 114.00   0.50    0.17    --   53.50  37.00  51.00  118
 13  ω     45.00 102.00   0.50    0.66    --  108.69 -77.00 -60.00  114
 14  ω     41.00  66.00   0.50    0.66    --  108.69 -57.00 -30.00   50
 15  ω     38.00  66.00   0.50    0.66    --  108.69 -57.00  30.00   56
 16  ω    -18.00  26.00   0.50    0.17    --   53.50 -19.00 120.00   88
 17  ω     37.00  64.00   0.50    0.66    --  108.69 -57.00  60.00   54
 18  ω     14.00  42.00   0.50    0.17    --   53.50 -37.00-103.00   56
 19  ω     -3.00  22.00   0.50    0.17    --   53.50 -19.00-120.00   50
 20  ω    -16.00  27.00   0.50    0.17    --   53.50 -57.00-120.00   86
 21  ω     32.00  63.00   0.50    0.17    --   53.50 -57.00-120.00   62
 22  ω     79.00 108.00   0.50    0.66    --  108.69-125.00 -30.00   58
 23  ω     39.00  85.00   0.50    0.66    --  108.69 -99.00 -90.00   92
 24  ω     45.00  74.00   0.50    0.66    --  108.69-125.00 -30.00   58
 25  ω     42.00 105.00   0.50    0.66    --  108.69 -99.00-150.00  126
 26  ω     55.00 105.00   0.50    0.66    --  108.69-125.00  60.00  100
 27  ω     73.00 111.00   0.50    0.66    --  108.69-125.00 120.00   76
 28  ω     43.00  69.00   0.50    0.66    --  108.69-125.00 120.00   52
 29  ω     39.00  66.00   0.50    0.66    --  108.69 -99.00 150.00   54
 30  ω     71.00 100.00   0.50    0.66    --  108.69 -99.00 150.00   58
 31  ω     81.00 106.00   0.50    0.66    --  108.69 -99.00 120.00   50
 32  ω     51.00  77.00   0.50    0.66    --  108.69 -99.00 120.00   52
 33  ω   -172.00 -97.00   0.50    0.66    -- -104.94 -38.00  30.00  150
 34  ω   -167.00-105.00   0.50    0.66    -- -104.94 -19.00 120.00  124
 35  ω   -165.00-101.00   0.50    0.66    -- -104.94 -37.00-103.00  128
 36  ω   -139.00-104.00   0.50    0.66    -- -104.94 -19.00-180.00   70
 37  ω   -177.00-145.00   0.50    0.66    -- -104.94 -19.00-180.00   64
 38  ω   -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       'ω 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/[σ²(Fo²)+(0.0498P)²+0.2465P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0100_suppl_001.cif
_cod_data_source_block           a
_cod_database_code               8107498
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6756(5) 0.6146(4) 0.8808(3) 0.0539(7) Uani 1 1 d . . . . .
C2 C 0.7038(5) 0.3042(5) 0.8647(3) 0.0569(7) Uani 1 1 d . . . . .
C3 C 0.0990(5) 0.8996(5) 0.8057(4) 0.0630(8) Uani 1 1 d . . . . .
H3 H 0.073409 0.944071 0.898388 0.076 Uiso 1 1 calc R U . . .
C4 C -0.0544(5) 0.8346(6) 0.6765(4) 0.0671(9) Uani 1 1 d . . . . .
H4 H -0.179890 0.836007 0.683699 0.081 Uiso 1 1 calc R U . . .
C5 C 0.3136(5) 0.8367(5) 0.6697(3) 0.0553(7) Uani 1 1 d . . . . .
H5 H 0.440650 0.836950 0.666057 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1672(5) 0.7691(5) 0.5358(3) 0.0590(8) Uani 1 1 d . . . . .
H6 H 0.196614 0.724446 0.444629 0.071 Uiso 1 1 calc R U . . .
C7 C -0.0237(5) 0.7676(5) 0.5366(3) 0.0563(7) Uani 1 1 d . . . . .
C8 C -0.1879(5) 0.6990(6) 0.3983(4) 0.0717(9) Uani 1 1 d . . . . .
H8 H -0.310322 0.706631 0.411502 0.086 Uiso 1 1 calc R U . . .
C9 C -0.1812(6) 0.6299(7) 0.2617(4) 0.0822(11) Uani 1 1 d . . . . .
H9A H -0.062582 0.618937 0.241866 0.099 Uiso 1 1 calc R U . . .
H9B H -0.294868 0.590820 0.182522 0.099 Uiso 1 1 calc R U . . .
Cu01 Cu 0.500000 1.000000 1.000000 0.0494(2) Uani 1 2 d S . P . .
N1 N 0.6281(4) 0.7643(4) 0.9217(3) 0.0596(7) Uani 1 1 d . . . . .
N2 N 0.7320(6) 0.4499(5) 0.8229(5) 0.0967(13) Uani 1 1 d . . . . .
N3 N 0.6832(5) 0.1683(4) 0.8900(4) 0.0750(8) Uani 1 1 d . . . . .
N4 N 0.2815(4) 0.9019(3) 0.8043(3) 0.0498(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
