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_7009918
_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 H24 F12 N8 O4 P2 Pt'
_chemical_formula_weight         973.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   8.888(3)
_cell_length_b                   32.843(11)
_cell_length_c                   16.711(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    203(5)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      1.24
_cell_volume                     4825(3)
_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      203(5)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1969
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53008
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    4.578
_exptl_absorpt_correction_T_max  0.4933
_exptl_absorpt_correction_T_min  0.3732
_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    2.010
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.824
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.164
_refine_ls_goodness_of_fit_obs   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.157
_refine_ls_restrained_S_obs      1.265
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_obs          0.0829
_refine_ls_shift/esd_max         -0.097
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2071
_refine_ls_wR_factor_obs         0.1815
_reflns_number_observed          4435
_reflns_number_total             6724
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004395h.txt
_cod_data_source_block           l7298sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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 
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_cod_original_cell_volume        4825.6(24)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009918