Combining hydrogen bonds with coordination chemistry or organometallic π-arene chemistry: strategies for inorganic crystal engineering †
Brammer, Lee; Rivas, Juan C. Mareque; Atencio, Reinaldo; Fang, Shiyue; Pigge, F. Christopher; Journal of the Chemical Society, Dalton Transactions  (2000) 3855–; doi:10.1039/b004395h

data_7009916
_publ_section_title
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 Combining hydrogen bonds with coordination chemistry or organometallic
 \p-arene chemistry: strategies for inorganic crystal
 engineering&#x200A;&#x2020;
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_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3855
_journal_paper_doi               10.1039/b004395h
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_sum            'C24 H28 F12 N8 O6 P2 Pt'
_chemical_formula_weight         1009.57
_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
_cell_angle_alpha                69.03(2)
_cell_angle_beta                 65.396(15)
_cell_angle_gamma                70.32(2)
_cell_formula_units_Z            1
_cell_length_a                   9.678(3)
_cell_length_b                   10.099(2)
_cell_length_c                   10.321(2)
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    213(5)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.21
_cell_volume                     835.2(4)
_computing_cell_refinement       'SMART (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SMART (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXTL (Siemens, 1994)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      213(5)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.1279
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8747
_diffrn_reflns_theta_max         29.72
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    4.416
_exptl_absorpt_correction_T_max  0.5640
_exptl_absorpt_correction_T_min  0.4247
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
  Absorption correction was based upon symmetry equivalent
 and repeated intensity measurements using the program SADABS
 (Sheldrick, 1995) which is based upon the method of Blessing
 (Blessing, 1995)    
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_description       irregular
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.997
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      0.992
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_obs          0.0634
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1237
_refine_ls_wR_factor_obs         0.1039
_reflns_number_observed          3182
_reflns_number_total             4236
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004395h.txt
_cod_data_source_block           lee998sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] 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^)+(0.0500P)^2^]
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        835.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009916