1/\ιnfty[ZrPSe6-]: A Soluble Photoluminescent Inorganic Polymer and Strong Second Harmonic Generation Response of Its Alkali Salts
Santanu Banerjee; Christos D. Malliakas; Joon I. Jang; John B. Ketterson; Mercouri G. Kanatzidis; Journal of the American Chemical Society 130 (2008) 12270–12272; doi:10.1021/ja804166m

data_4108343
_publ_contact_author_address
;
   Department of Chemistry
     2145 Sheridan Road
   Northwestern University
   Evanston, IL 60208-3113
           USA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_fax         847-491-5937
_publ_contact_author_name        'Mercouri G. Kanatzidis'
_publ_contact_author_phone       847-467-1541
_publ_section_title
;
 1/\\infty[ZrPSe6-]: A Soluble Photoluminescent Inorganic Polymer and
 Strong Second Harmonic Generation Response of Its Alkali Salts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12270
_journal_page_last               12272
_journal_paper_doi               10.1021/ja804166m
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'P Se6 Zr, K'
_chemical_formula_sum            'K P Se6 Zr'
_chemical_formula_weight         635.1
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7079(10)
_cell_length_b                   15.074(5)
_cell_length_c                   18.491(6)
_cell_measurement_reflns_used    31631
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.53
_cell_measurement_theta_min      0.77
_cell_volume                     1033.5(6)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measurement_device_type  'Bruker 6000 CCD detector'
_diffrn_measurement_method       'profile data from \q and \w scans'
_diffrn_radiation_monochromator  diamond
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40663
_diffrn_reflns_av_R_equivalents  0.1827
_diffrn_reflns_av_sigmaI/netI    0.1674
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30002
_diffrn_reflns_theta_full        19.72
_diffrn_reflns_theta_max         19.53
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    5.624
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS, Ratio of minimum to maximum apparent transmission:  0.686573'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.080
_exptl_crystal_description       'very thin fiber-like crystal habit'
_exptl_crystal_F_000             1112
_refine_diff_density_max         4.18
_refine_diff_density_min         -4.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.52
_refine_ls_goodness_of_fit_ref   1.35
_refine_ls_number_parameters     108
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.0426
_refine_ls_shift/su_mean         0.0104
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000064I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                2206
_reflns_number_total             5045
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja804166m_si_001.cif
_cod_data_source_block           KZrPSe6
_cod_original_cell_volume        1033.5(5)
_cod_original_sg_symbol_Hall     'P 2zc;-2x'
_cod_database_code               4108343