Synthesis and investigation into the structural, electronic and electrical properties of K<sub>2</sub>Pb(OCN)I<sub>3</sub>.
Siai, Amira; Oprea, Alexandru; Ströbele, Markus; Meyer, Hans-Jürgen; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13813–13819; doi:10.1039/c9dt02124h

data_7701772
_publ_section_title
;
 Synthesis and investigation into the structural, electronic and
 electrical properties of K<sub>2</sub>Pb(OCN)I<sub>3</sub>.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13813
_journal_page_last               13819
_journal_paper_doi               10.1039/c9dt02124h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C I3 K2 N O Pb'
_chemical_formula_weight         708.11
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-12 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.2947(16)
_cell_length_b                   16.2947(16)
_cell_length_c                   16.2947(16)
_cell_measurement_reflns_used    6078
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.017
_cell_measurement_theta_min      2.165
_cell_volume                     4326.5(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6078
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.165
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    24.871
_exptl_absorpt_correction_T_max  0.2098
_exptl_absorpt_correction_T_min  0.0853
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.348
_exptl_crystal_description       bloc
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0167
_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/[\s^2^(Fo^2^)+(0.0129P)^2^+101.7251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                211
_reflns_number_total             216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02124h2.cif
_cod_data_source_block           mo_K2Pb(CNO)I3_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' 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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4326.5(13)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7701772
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.113
_shelx_estimated_absorpt_t_max   0.226
_shelx_res_checksum              42106