Chloride carbodiimide K12Pb51(CN2)30Cl54 with an unprecedented 45 Å unit cell axis and a large birefringence
Meng, Xianghe; Liang, Fei; Yin, Wenlong; Lin, Zheshuai; Xia, Mingjun; New Journal of Chemistry 43 (2019) 9766–; doi:10.1039/C9NJ01298B

data_7058429
_publ_section_title
;
 Chloride carbodiimide K12Pb51(CN2)30Cl54 with an unprecedented 45 \%A
 unit cell axis and a large birefringence
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9766
_journal_paper_doi               10.1039/C9NJ01298B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C30 Cl54 K12 N60 Pb51'
_chemical_formula_weight         14151.09
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-05-14 deposited with the CCDC.    2019-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.3072(4)
_cell_length_b                   10.3072(4)
_cell_length_c                   45.528(3)
_cell_measurement_reflns_used    4992
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.1690
_cell_measurement_theta_min      3.2300
_cell_volume                     4188.8(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            37495
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.359
_diffrn_reflns_theta_min         2.900
_exptl_absorpt_coefficient_mu    52.226
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.42321
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    5.610
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5928
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.675
_refine_diff_density_min         -2.245
_refine_diff_density_rms         0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+150.9609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1109
_reflns_number_total             1122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01298b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7058429.cif.'
_cod_database_code               7058429
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              5272