Structural Variety of Alkali Metal Compounds Containing P-E-M (E = S, Se; M = Li, Na, K) Units Derived from Nitrogen Rich Heterocycles
Jhon A. Balanta-Díaz; Mónica Moya-Cabrera; Vojtech Jancik; Leslie W. Pineda-Cedeño; Rubén A. Toscano; Raymundo Cea-Olivares; Inorganic Chemistry 48 (2009) 2518–2525; doi:10.1021/ic801950q

data_4301691
_publ_section_title
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Structural Variety of Alkali Metal Compounds Containing P-E-M (E = S,
Se; M = Li, Na, K) Units Derived from Nitrogen Rich Heterocycles
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2518
_journal_page_last               2525
_journal_paper_doi               10.1021/ic801950q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C68 H72 N6 Na2 O4 P4 Se4'
_chemical_formula_sum            'C68 H72 N6 Na2 O4 P4 Se4'
_chemical_formula_weight         1523.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.75(2)
_cell_angle_beta                 83.16(2)
_cell_angle_gamma                78.23(3)
_cell_formula_units_Z            1
_cell_length_a                   10.552(2)
_cell_length_b                   13.014(3)
_cell_length_c                   13.042(2)
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      1.73
_cell_volume                     1694.9(6)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18748
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_T_max  0.7420
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick v.2007'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6203
_refine_ls_number_restraints     248
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                4956
_reflns_number_total             6203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801950q_si_002_5.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               4301691