"Old dog, new tricks": the lone pair effect inducing divergent optical responses in lead cyanurates containing π-bonds.
Meng, Xianghe; Kang, Kaijin; Liang, Fei; Tang, Jian; Lin, Zheshuai; Yin, Wenlong; Xia, Mingjun; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1370–1374; doi:10.1039/c9dt04313f

data_7703663
_publ_section_title
;
 &quot;Old dog, new tricks&quot;: the lone pair effect inducing divergent
 optical responses in lead cyanurates containing \p-bonds.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1370
_journal_page_last               1374
_journal_paper_doi               10.1039/c9dt04313f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C6 H4 Cd N6 O8 Pb2'
_chemical_formula_weight         814.93
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.914(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9504(12)
_cell_length_b                   7.0252(4)
_cell_length_c                   12.0267(8)
_cell_measurement_reflns_used    10595
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3620
_cell_measurement_theta_min      2.9400
_cell_volume                     1179.66(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Rigaku
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6160
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    30.324
_exptl_crystal_density_diffrn    4.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1432
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.00012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1206
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+6.2559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                1139
_reflns_number_total             1206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04313f2.cif
_cod_data_source_block           pc
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_cell_volume        1179.66(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7703663