Synthesis and X-ray crystal structure of an anionic heteronuclear metallamacrocyclic triangle.
Vicente, José; Chicote, María-Teresa; Alvarez-Falcón, Miguel M; Jones, Peter G.; Chemical communications (Cambridge, England)  (2004) 2658–2659; doi:10.1039/b409921d

data_7113393
_publ_section_title
;
 Synthesis and X-ray crystal structure of an anionic heteronuclear
 metallamacrocyclic triangle.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2658
_journal_page_last               2659
_journal_paper_doi               10.1039/b409921d
_journal_year                    2004
_chemical_formula_sum            'C90 H104 Au N O P6 Pt2'
_chemical_formula_weight         1988.71
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                118.064(6)
_cell_angle_beta                 92.078(6)
_cell_angle_gamma                91.734(6)
_cell_formula_units_Z            2
_cell_length_a                   13.444(2)
_cell_length_b                   18.759(3)
_cell_length_c                   18.827(3)
_cell_measurement_reflns_used    5810
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.6
_cell_volume                     4181.0(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w- & \f-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  0.1069
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68098
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    5.248
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.492
_refine_diff_density_min         -3.393
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         20677
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.271
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                13452
_reflns_number_total             20677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409921d.txt
_cod_data_source_block           mura
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (64
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (103
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4181.2(11)
_cod_database_code               7113393