Crystal Structure and Optical Spectroscopy of Er~2~[Pt(CN)~4~]~3~.21H~2~O and Er~2~[Pt(CN)~4~]~2~.SO~4~.11.5H~2~O
Andreas Loosli; Markus Wermuth; Hans-Ueli Güdel; Silvia Capelli; Jürg Hauser; Hans-Beat Bürgi; Inorganic Chemistry 39 (2000) 2289–2293; doi:10.1021/ic991137x

data_4320976
_publ_contact_author
;
      G\"udel, Hans-Ueli
      Departement f\"ur Chemie und Biochemie
      Universit\"at Bern
      Freiestr. 3
      CH-3012 Bern
      Schweiz
;
_publ_contact_author_email       hans-ulrich.guedel@iac.unibe.ch
_publ_contact_author_fax         '+41 31 631 43 99'
_publ_contact_author_phone       '+41 31 631 42 49'
_publ_section_title
;
 Crystal Structure and Optical Spectroscopy of Er~2~[Pt(CN)~4~]~3~.21H~2~O
 and Er~2~[Pt(CN)~4~]~2~.SO~4~.11.5H~2~O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2289
_journal_page_last               2293
_journal_paper_doi               10.1021/ic991137x
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         Er~2~[Pt(CN)~4~]~3~.21H~2~O
_chemical_formula_sum            'C12 H42 Er2 N12 O21 Pt3'
_chemical_formula_weight         1610.37
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   15.4848(3)
_cell_length_b                   13.8186(2)
_cell_length_c                   19.07820(10)
_cell_volume                     4082.32(10)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'ATOMS Version 4.1 (Dowty, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type
'Siemens SMART CCD area-detector diffractometer'
_diffrn_measurement_method
;
\w scans, 1271 frames, 0.3\%, 10 seconds, detector distance 5.18 cm,
detector angle 27%
;
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4516
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.392
_exptl_absorpt_correction_T_max  0.4789
_exptl_absorpt_correction_T_min  0.3271
_exptl_absorpt_correction_type   'empirical using SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.758
_refine_ls_extinction_coef       0.000892(18)
_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   1.165
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+33.8859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                3401
_reflns_number_total             4516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991137x.cif
_cod_data_source_block           red
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+33.8859P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+33.8859P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320976