Giant micelles of organoplatinum(II) gemini amphiphiles.
Maran, Umamageswaran; Conley, Hiram; Frank, Markus; Arif, Atta M.; Orendt, Anita M.; Britt, David; Hlady, Vladimir; Davis, Robert; Stang, Peter J.; Langmuir : the ACS journal of surfaces and colloids 24 (2008) 5400–5410; doi:10.1021/la800136p

data_4503877
_publ_section_title
;
 Giant micelles of organoplatinum(II) gemini amphiphiles.
;
_journal_issue                   10
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              5400
_journal_page_last               5410
_journal_paper_doi               10.1021/la800136p
_journal_volume                  24
_journal_year                    2008
_chemical_formula_moiety         'C62 H116 Br2 O2 P4 Pt2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C62.5 H117 Br2 Cl O2 P4 Pt2'
_chemical_formula_weight         1609.89
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.6140(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8553(3)
_cell_length_b                   13.8624(2)
_cell_length_c                   30.8478(4)
_cell_measurement_reflns_used    13181
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     7353.60(19)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            26689
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    5.046
_exptl_absorpt_correction_T_max  0.4636
_exptl_absorpt_correction_T_min  0.2711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.749
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         15839
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+42.1004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                11267
_reflns_number_total             15839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la800136p-file003.cif
_cod_data_source_block           pjs225
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7353.59(19)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C62.50 H117 Br2 Cl O2 P4 Pt2'
_cod_database_code               4503877