New Variant of Highly Symmetric Layered Perovskite with Coordinated NO3- Ligand: Hydrothermal Synthesis, Structure, and Characterization of Cs2PbCl2(NO3)2
Min Kyung Kim; Vinna Jo; Kang Min Ok; Inorganic Chemistry 48 (2009) 7368–7372; doi:10.1021/ic900845u

data_4302866
_publ_contact_author_address
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Department of Chemistry
Chung-Ang University
221 Heukseok-dong
Dongjak-gu
Seoul, 156-756
Korea
;
_publ_contact_author_email       kmok@cau.ac.kr
_publ_contact_author_fax         82(2)8205197
_publ_contact_author_name        'Ok, Kang Min'
_publ_contact_author_phone       82(2)8254736
_publ_section_title
;
New Variant of Highly Symmetric Layered Perovskite with Coordinated
NO3- Ligand: Hydrothermal Synthesis, Structure, and Characterization of
Cs2PbCl2(NO3)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7368
_journal_page_last               7372
_journal_paper_doi               10.1021/ic900845u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Cl2 Cs2 N2 O6 Pb'
_chemical_formula_weight         667.93
_chemical_name_systematic
;
Cesium lead chloride nitrate
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6905(6)
_cell_length_b                   5.6905(6)
_cell_length_c                   32.946(5)
_cell_measurement_temperature    298.0(2)
_cell_volume                     1066.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  BrukerCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            3045
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    23.04
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 
North et al., 1968
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.046
_refine_diff_density_min         -2.044
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       0.0064(5)
_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   1.241
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+26.0488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                375
_reflns_number_total             385
_reflns_threshold_expression     >2\(I)
_cod_data_source_file            ic900845u_si_002_1.cif
_cod_data_source_block           Cs2PbCl2(NO3)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4302866