K<sub>4</sub>Cu<sub>3</sub>(C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sub>2</sub>X (X = Cl, Br): strong anisotropic layered semiconductors containing mixed p-p and d-p conjugated π-bonds.
Kang, Kaijin; Liang, Fei; Meng, Xianghe; Tang, Jian; Zeng, Tixian; Xia, Mingjun; Lin, Zheshuai; Yin, Wenlong; Bin, Kang; Chemical communications (Cambridge, England) 56 (2020) 12534–12537; doi:10.1039/d0cc04547k

data_7127218
_publ_section_title
;
 K<sub>4</sub>Cu<sub>3</sub>(C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sub>2</sub>X
 (X = Cl, Br): strong anisotropic layered semiconductors containing mixed
 p-p and d-p conjugated \p-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 Cl Cu3 K4 N6 O6'
_chemical_formula_weight         634.59
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   none
_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                   11.1833(9)
_cell_length_b                   11.1833(9)
_cell_length_c                   3.6304(4)
_cell_measurement_temperature    293(2)
_cell_volume                     393.21(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3866
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    5.290
_exptl_crystal_density_diffrn    2.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             306
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.3824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                274
_reflns_number_total             317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc04547k2.cif
_cod_data_source_block           exp_4389
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127218--7127219.cif.
;
_cod_original_sg_symbol_H-M      P-3m1
_cod_database_code               7127218