Flexible Polar Nanowires of Cs5BiP4Se12 from Weak Interactions between Coordination Complexes: Strong Nonlinear Optical Second Harmonic Generation
In Chung; Jung-Hwan Song; Joon I. Jang; Arthur J. Freeman; John B. Ketterson; Mercouri G. Kanatzidis; Journal of the American Chemical Society 131 (2009) 2647–2656; doi:10.1021/ja808242g

data_4103943
_publ_contact_author_address
;
Prof. Mercouri Kanatzidis
Department of Chemistry
Northwestern University
Evanston
IL
60208
UNITED STATES OF AMERICA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_name        'Prof. Mercouri G. Kanatzidis'
_publ_section_title
;
 Flexible Polar Nanowires of Cs5BiP4Se12 from Weak Interactions between
 Coordination Complexes: Strong Nonlinear Optical Second Harmonic
 Generation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2647
_journal_page_last               2656
_journal_paper_doi               10.1021/ja808242g
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'Bi P4 Se12, 5(Cs)'
_chemical_formula_sum            'Bi Cs5 P4 Se12'
_chemical_formula_weight         1944.93
_chemical_melting_point          863
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5357(2)
_cell_length_b                   13.7783(6)
_cell_length_c                   28.0807(8)
_cell_measurement_reflns_used    18044
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.18
_cell_measurement_theta_min      2.63
_cell_volume                     2915.59(17)
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'CrystalMaker 1.45'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'incremental omega oscillation 1.0\%'
_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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18838
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         2.63
_diffrn_standards_interval_count 1.0
_diffrn_standards_interval_time  15.0
_exptl_absorpt_coefficient_mu    27.392
_exptl_absorpt_correction_T_max  0.6727
_exptl_absorpt_correction_T_min  0.2265
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Using XRED & XSHAPE programs'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    4.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin wire'
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.1189
_exptl_crystal_size_mid          0.0006
_exptl_crystal_size_min          0.0006
_refine_diff_density_max         2.198
_refine_diff_density_min         -3.339
_refine_diff_density_rms         0.481
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.57(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6306
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+43.6106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                5346
_reflns_number_total             6306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808242g_si_001.cif
_cod_data_source_block           test
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4103943