Helical Polymer 1/\ιnfty[P2Se62-]: Strong Second Harmonic Generation Response and Phase-Change Properties of Its K and Rb Salts
In Chung; Christos D. Malliakas; Joon I. Jang; Christian G. Canlas; David P. Weliky; Mercouri G. Kanatzidis; Journal of the American Chemical Society 129 (2007) 14996–15006; doi:10.1021/ja075096c

data_4110255
_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
;
 Helical Polymer 1/\\infty[P2Se62-]: Strong Second Harmonic Generation
 Response and Phase-Change Properties of Its K and Rb Salts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14996
_journal_page_last               15006
_journal_paper_doi               10.1021/ja075096c
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'P2 Se6, 2(K)'
_chemical_formula_sum            'K2 P2 Se6'
_chemical_formula_weight         613.90
_chemical_melting_point          660
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   14.4916(7)
_cell_length_b                   14.4916(7)
_cell_length_c                   18.7999(17)
_cell_measurement_reflns_used    2494
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      3.25
_cell_volume                     3419.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Diamond 3.1d (Crystal Impact Gbr, 2006)'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.1105
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21703
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.62
_diffrn_standards_interval_count 0.3
_diffrn_standards_interval_time  30
_exptl_absorpt_coefficient_mu    20.209
_exptl_absorpt_correction_T_max  0.38357
_exptl_absorpt_correction_T_min  0.09804
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'Orange red'
_exptl_crystal_density_diffrn    3.578
_exptl_crystal_description       rod
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.309
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(1)
_refine_ls_extinction_coef       0.000271(19)
_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   0.974
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         10294
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                5037
_reflns_number_total             10294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075096csi20070906_061740_3.cif
_cod_data_source_block           K2P2Se6_173K
_cod_database_code               4110255