Anion pore structure through packing of molecular triangles
Schnebeck, Ralf-Dieter; Freisinger, Eva; Lippert, Bernhard; Chemical Communications  (1999) 675–; doi:10.1039/a900964g

data_7110484
_publ_section_title
;
 Anion pore structure through packing of molecular triangles
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              675
_journal_paper_doi               10.1039/a900964g
_journal_year                    1999
_chemical_formula_structural
'[(enPd)2.5((NH3)2Pt(bpz))3](ClO4)6(NO3)5 * 5H2O'
_chemical_formula_sum            'C14.5 H33 Cl3 N14 O22 Pd1.25 Pt1.5'
_chemical_formula_weight         1287.53
_chemical_name_systematic        ?
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.616(6)
_cell_length_b                   35.691(7)
_cell_length_c                   13.355(3)
_cell_measurement_reflns_used    20205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      3.00
_cell_volume                     15070(5)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, Netherlands)'
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS(VMS)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method
;
360 frames via \w-rotation (\D\w\=1\%) and two times 120s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_av_sigmaI/netI    0.2266
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_diffrn_reflns_limit_k_min       -40
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20205
_diffrn_reflns_theta_max         23.52
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    6.462
_exptl_absorpt_correction_T_max  0.6978
_exptl_absorpt_correction_T_min  0.1926
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_description       stick
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_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
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_refine_diff_density_rms         0.172
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.177
_refine_ls_hydrogen_treatment    refU
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_refine_ls_number_restraints     47
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_refine_ls_R_factor_all          0.1841
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_refine_ls_shift/esd_max         -0.586
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1635
_refine_ls_wR_factor_obs         0.1308
_reflns_number_observed          2083
_reflns_number_total             5555
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900964gsup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
Title provided in the CIF was more detailed than the currently assigned 
publication title, but it was provided using an unrecognised tag '_publ_title'.
The original CIF title:
"A molecular triangle, generated from [enPd(2,2'-bpz-N1,N1')]2+
 and trans-(NH3)2Pt(II), encapsulates a ClO4 and aggregates in
 the solid state in such a way as to form long channels containing
 a string of anions."

Antanas Vaitkus,
2013-02-03

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.0000P] 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^)+(0.0696P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        15069.9(53)
_cod_original_sg_symbol_H-M      Ccca
_cod_original_formula_sum        'C14.50 H33 Cl3 N14 O22 Pd1.25 Pt1.50'
_cod_database_code               7110484