Synthesis of the first complex with acetonine as ligand: the first crystal structure of an acetonine derivative
Vicente, José; Chicote, María Teresa; Guerrero, Rita; Carmen Ramírez de Arellano, M.; Chemical Communications  (1999) 1541–; doi:10.1039/a904777h

data_7110622
_publ_section_title
;
 Synthesis of the first complex with acetonine as ligand: the first
 crystal structure of an acetonine derivative
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_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1541
_journal_paper_doi               10.1039/a904777h
_journal_year                    1999
_chemical_formula_sum            'C18 H36 Au Cl N4 O4'
_chemical_formula_weight         604.92
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 123.910(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.871(2)
_cell_length_b                   14.707(2)
_cell_length_c                   11.8412(15)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.442
_cell_measurement_theta_min      12.005
_cell_volume                     2293.8(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       Siemens-P4
_diffrn_measurement_method       w\scans
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3514
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.560
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.140
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.166
_refine_ls_hydrogen_treatment    'free NH, rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.146
_refine_ls_restrained_S_obs      1.163
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_obs          0.0287
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+4.8418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0811
_refine_ls_wR_factor_obs         0.0709
_reflns_number_observed          1514
_reflns_number_total             2009
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904777hsup1.cif
_cod_data_source_block           rgs01
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+4.8418P] 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^)+(0.0396P)^2^+4.8418P] 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_sg_symbol_H-M      C2/c
_cod_database_code               7110622