#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:34:44 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/72/7127219.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_7127219
loop_
_publ_author_name
'Kang, Kaijin'
'Liang, Fei'
'Meng, Xianghe'
'Tang, Jian'
'Zeng, Tixian'
'Xia, Mingjun'
'Lin, Zheshuai'
'Yin, Wenlong'
'Bin, Kang'
_publ_section_title
;
 K₄Cu₃(C₃N₃O₃)₂X
 (X = Cl, Br): strong anisotropic layered semiconductors containing mixed
 p-p and d-p conjugated π-bonds.
;
_journal_issue                   83
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12534
_journal_page_last               12537
_journal_paper_doi               10.1039/d0cc04547k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C6 Br Cu3 K4 N6 O6'
_chemical_formula_weight         679.05
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-06-22 deposited with the CCDC.	2020-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   11.2089(8)
_cell_length_b                   11.2089(8)
_cell_length_c                   3.7195(4)
_cell_measurement_temperature    293(2)
_cell_volume                     404.71(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            4134
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    7.443
_exptl_crystal_density_diffrn    2.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         319
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0927P)²+1.6722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                246
_reflns_number_total             319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc04547k2.cif
_cod_data_source_block           exp_4529
_cod_depositor_comments
'Adding full bibliography for 7127218--7127219.cif.'
_cod_database_code               7127219
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.5000 0.0000 0.0362(7) Uani 1 4 d S . .
K1 K 0.0000 0.7549(4) 0.5000 0.091(2) Uani 0.67 2 d SPU . .
Br1 Br 0.0000 1.0000 0.0000 0.0444(9) Uani 1 12 d S . .
C1 C 0.2635(6) 0.7365(6) 0.000(2) 0.043(3) Uani 1 2 d S . .
O1 O 0.1992(4) 0.8008(4) -0.002(3) 0.057(2) Uani 1 2 d S . .
N1 N -0.1936(8) 0.4032(4) 0.000(2) 0.0377(19) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 180.0(3) 7_565 . ?
N1 Cu1 K1 90.00(13) 7_565 . ?
N1 Cu1 K1 90.00(13) . . ?
N1 Cu1 K1 90.00(13) 7_565 7_565 ?
N1 Cu1 K1 90.00(13) . 7_565 ?
K1 Cu1 K1 180.0 . 7_565 ?
N1 Cu1 K1 90.00(13) 7_565 1_554 ?
N1 Cu1 K1 90.00(13) . 1_554 ?
K1 Cu1 K1 66.12(8) . 1_554 ?
K1 Cu1 K1 113.88(8) 7_565 1_554 ?
N1 Cu1 K1 90.00(13) 7_565 7_566 ?
N1 Cu1 K1 90.00(13) . 7_566 ?
K1 Cu1 K1 113.88(8) . 7_566 ?
K1 Cu1 K1 66.12(8) 7_565 7_566 ?
K1 Cu1 K1 180.0 1_554 7_566 ?
O1 K1 O1 154.6(3) 8_455 1_556 ?
O1 K1 K1 136.03(18) 8_455 9_666 ?
O1 K1 K1 59.99(11) 1_556 9_666 ?
O1 K1 K1 59.99(11) 8_455 8_456 ?
O1 K1 K1 136.03(18) 1_556 8_456 ?
K1 K1 K1 120.0 9_666 8_456 ?
O1 K1 O1 85.11(15) 8_455 8_456 ?
O1 K1 O1 89.39(6) 1_556 8_456 ?
K1 K1 O1 135.86(18) 9_666 8_456 ?
K1 K1 O1 60.08(11) 8_456 8_456 ?
O1 K1 O1 89.39(6) 8_455 . ?
O1 K1 O1 85.11(15) 1_556 . ?
K1 K1 O1 60.08(11) 9_666 . ?
K1 K1 O1 135.86(18) 8_456 . ?
O1 K1 O1 154.7(3) 8_456 . ?
O1 K1 Br1 124.07(13) 8_455 1_556 ?
O1 K1 Br1 78.65(16) 1_556 1_556 ?
K1 K1 Br1 65.540(13) 9_666 1_556 ?
K1 K1 Br1 65.541(13) 8_456 1_556 ?
O1 K1 Br1 78.55(16) 8_456 1_556 ?
O1 K1 Br1 124.12(13) . 1_556 ?
O1 K1 Br1 78.65(16) 8_455 . ?
O1 K1 Br1 124.07(13) 1_556 . ?
K1 K1 Br1 65.541(13) 9_666 . ?
K1 K1 Br1 65.541(13) 8_456 . ?
O1 K1 Br1 124.12(13) 8_456 . ?
O1 K1 Br1 78.55(16) . . ?
Br1 K1 Br1 68.19(8) 1_556 . ?
O1 K1 Cu1 56.48(10) 8_455 . ?
O1 K1 Cu1 100.62(19) 1_556 . ?
K1 K1 Cu1 114.775(12) 9_666 . ?
K1 K1 Cu1 114.775(13) 8_456 . ?
O1 K1 Cu1 100.73(19) 8_456 . ?
O1 K1 Cu1 56.43(10) . . ?
Br1 K1 Cu1 178.96(8) 1_556 . ?
Br1 K1 Cu1 112.844(7) . . ?
O1 K1 Cu1 100.62(19) 8_455 1_556 ?
O1 K1 Cu1 56.48(10) 1_556 1_556 ?
K1 K1 Cu1 114.775(12) 9_666 1_556 ?
K1 K1 Cu1 114.775(12) 8_456 1_556 ?
O1 K1 Cu1 56.43(10) 8_456 1_556 ?
O1 K1 Cu1 100.73(19) . 1_556 ?
Br1 K1 Cu1 112.844(7) 1_556 1_556 ?
Br1 K1 Cu1 178.96(8) . 1_556 ?
Cu1 K1 Cu1 66.12(8) . 1_556 ?
O1 K1 K1 132.47(17) 8_455 1_556 ?
O1 K1 K1 47.53(17) 1_556 1_556 ?
K1 K1 K1 90.0 9_666 1_556 ?
K1 K1 K1 90.0 8_456 1_556 ?
O1 K1 K1 47.36(17) 8_456 1_556 ?
O1 K1 K1 132.64(17) . 1_556 ?
Br1 K1 K1 55.90(4) 1_556 1_556 ?
Br1 K1 K1 124.10(4) . 1_556 ?
Cu1 K1 K1 123.06(4) . 1_556 ?
Cu1 K1 K1 56.94(4) 1_556 1_556 ?
O1 K1 K1 47.53(17) 8_455 1_554 ?
O1 K1 K1 132.47(17) 1_556 1_554 ?
K1 K1 K1 90.0 9_666 1_554 ?
K1 K1 K1 90.0 8_456 1_554 ?
O1 K1 K1 132.64(17) 8_456 1_554 ?
O1 K1 K1 47.36(17) . 1_554 ?
Br1 K1 K1 124.10(4) 1_556 1_554 ?
Br1 K1 K1 55.90(4) . 1_554 ?
Cu1 K1 K1 56.94(4) . 1_554 ?
Cu1 K1 K1 123.06(4) 1_556 1_554 ?
K1 K1 K1 180.0(3) 1_556 1_554 ?
K1 Br1 K1 180.0 2_675 8_455 ?
K1 Br1 K1 48.92(3) 2_675 9_666 ?
K1 Br1 K1 131.08(3) 8_455 9_666 ?
K1 Br1 K1 48.92(3) 2_675 7_576 ?
K1 Br1 K1 131.08(3) 8_455 7_576 ?
K1 Br1 K1 91.64(6) 9_666 7_576 ?
K1 Br1 K1 131.08(3) 2_675 3_464 ?
K1 Br1 K1 48.92(3) 8_455 3_464 ?
K1 Br1 K1 180.0 9_666 3_464 ?
K1 Br1 K1 88.36(6) 7_576 3_464 ?
K1 Br1 K1 131.08(3) 2_675 1_554 ?
K1 Br1 K1 48.92(3) 8_455 1_554 ?
K1 Br1 K1 88.36(6) 9_666 1_554 ?
K1 Br1 K1 180.0 7_576 1_554 ?
K1 Br1 K1 91.64(6) 3_464 1_554 ?
K1 Br1 K1 91.64(6) 2_675 3_465 ?
K1 Br1 K1 88.36(6) 8_455 3_465 ?
K1 Br1 K1 111.81(9) 9_666 3_465 ?
K1 Br1 K1 48.92(3) 7_576 3_465 ?
K1 Br1 K1 68.19(9) 3_464 3_465 ?
K1 Br1 K1 131.08(3) 1_554 3_465 ?
K1 Br1 K1 68.19(9) 2_675 2_674 ?
K1 Br1 K1 111.81(9) 8_455 2_674 ?
K1 Br1 K1 88.36(6) 9_666 2_674 ?
K1 Br1 K1 88.36(6) 7_576 2_674 ?
K1 Br1 K1 91.64(6) 3_464 2_674 ?
K1 Br1 K1 91.64(6) 1_554 2_674 ?
K1 Br1 K1 131.08(3) 3_465 2_674 ?
K1 Br1 K1 111.81(9) 2_675 8_456 ?
K1 Br1 K1 68.19(9) 8_455 8_456 ?
K1 Br1 K1 91.64(6) 9_666 8_456 ?
K1 Br1 K1 91.64(6) 7_576 8_456 ?
K1 Br1 K1 88.36(6) 3_464 8_456 ?
K1 Br1 K1 88.36(6) 1_554 8_456 ?
K1 Br1 K1 48.92(3) 3_465 8_456 ?
K1 Br1 K1 180.0 2_674 8_456 ?
K1 Br1 K1 88.36(6) 2_675 7_575 ?
K1 Br1 K1 91.64(6) 8_455 7_575 ?
K1 Br1 K1 131.08(3) 9_666 7_575 ?
K1 Br1 K1 68.19(8) 7_576 7_575 ?
K1 Br1 K1 48.92(3) 3_464 7_575 ?
K1 Br1 K1 111.81(8) 1_554 7_575 ?
K1 Br1 K1 88.36(6) 3_465 7_575 ?
K1 Br1 K1 48.92(3) 2_674 7_575 ?
K1 Br1 K1 131.08(3) 8_456 7_575 ?
K1 Br1 K1 88.36(6) 2_675 9_665 ?
K1 Br1 K1 91.64(6) 8_455 9_665 ?
K1 Br1 K1 68.19(9) 9_666 9_665 ?
K1 Br1 K1 131.08(3) 7_576 9_665 ?
K1 Br1 K1 111.81(9) 3_464 9_665 ?
K1 Br1 K1 48.92(3) 1_554 9_665 ?
K1 Br1 K1 180.0 3_465 9_665 ?
K1 Br1 K1 48.92(3) 2_674 9_665 ?
K1 Br1 K1 131.08(3) 8_456 9_665 ?
K1 Br1 K1 91.64(6) 7_575 9_665 ?
K1 Br1 K1 91.64(6) 2_675 . ?
K1 Br1 K1 88.36(6) 8_455 . ?
K1 Br1 K1 48.92(3) 9_666 . ?
K1 Br1 K1 111.81(8) 7_576 . ?
K1 Br1 K1 131.08(3) 3_464 . ?
K1 Br1 K1 68.19(8) 1_554 . ?
K1 Br1 K1 91.64(6) 3_465 . ?
K1 Br1 K1 131.08(3) 2_674 . ?
K1 Br1 K1 48.92(3) 8_456 . ?
K1 Br1 K1 180.00(8) 7_575 . ?
K1 Br1 K1 88.36(6) 9_665 . ?
O1 C1 N1 120.0(5) . 9_665 ?
O1 C1 N1 120.0(5) . 7_565 ?
N1 C1 N1 120.0(10) 9_665 7_565 ?
C1 O1 K1 123.1(6) . 1_554 ?
C1 O1 K1 123.1(6) . 9_665 ?
K1 O1 K1 60.0(2) 1_554 9_665 ?
C1 O1 K1 122.5(6) . 9_666 ?
K1 O1 K1 114.4(3) 1_554 9_666 ?
K1 O1 K1 85.11(15) 9_665 9_666 ?
C1 O1 K1 122.5(6) . . ?
K1 O1 K1 85.11(15) 1_554 . ?
K1 O1 K1 114.4(3) 9_665 . ?
K1 O1 K1 59.8(2) 9_666 . ?
C1 N1 C1 120.0(10) 8_455 7_565 ?
C1 N1 Cu1 120.0(5) 8_455 . ?
C1 N1 Cu1 120.0(5) 7_565 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.879(8) 7_565 ?
Cu1 N1 1.879(8) . ?
Cu1 K1 3.409(4) . ?
Cu1 K1 3.409(4) 7_565 ?
Cu1 K1 3.409(4) 1_554 ?
Cu1 K1 3.409(4) 7_566 ?
K1 O1 2.746(8) 8_455 ?
K1 O1 2.746(8) 1_556 ?
K1 K1 2.747(4) 9_666 ?
K1 K1 2.747(4) 8_456 ?
K1 O1 2.754(8) 8_456 ?
K1 O1 2.754(8) . ?
K1 Br1 3.318(4) 1_556 ?
K1 Br1 3.318(4) . ?
K1 Cu1 3.409(4) 1_556 ?
K1 K1 3.7195(4) 1_556 ?
K1 K1 3.7195(4) 1_554 ?
Br1 K1 3.318(4) 2_675 ?
Br1 K1 3.318(4) 8_455 ?
Br1 K1 3.318(4) 9_666 ?
Br1 K1 3.318(4) 7_576 ?
Br1 K1 3.318(4) 3_464 ?
Br1 K1 3.318(4) 1_554 ?
Br1 K1 3.318(4) 3_465 ?
Br1 K1 3.318(4) 2_674 ?
Br1 K1 3.318(4) 8_456 ?
Br1 K1 3.318(4) 7_575 ?
Br1 K1 3.318(4) 9_665 ?
C1 O1 1.247(12) . ?
C1 N1 1.357(7) 9_665 ?
C1 N1 1.357(7) 7_565 ?
O1 K1 2.746(8) 1_554 ?
O1 K1 2.746(8) 9_665 ?
O1 K1 2.754(8) 9_666 ?
N1 C1 1.357(7) 8_455 ?
N1 C1 1.357(7) 7_565 ?
