(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1<i>H</i>-purin-7-yl)(dimethylphenylphosphine)gold(I)
Pajunen, A.; Kivekäs, R.; Colacio, E.; Cuesta, R.; Acta Crystallographica Section C 51 (1995) 2551–2554; doi:10.1107/S0108270195008109

data_2004289
_publ_section_title
(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1<i>H</i>-purin-7-yl)(dimethylphenylphosphine)gold(I)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2551
_journal_page_last               2554
_journal_paper_doi               10.1107/S0108270195008109
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C15 H18 Au N4 O2 P'
_chemical_formula_sum            'C15 H18 Au N4 O2 P'
_chemical_formula_weight         514.27
_chemical_name_common
;
 (Theophyllinato-N^7^)(dimethylphenylphosphine)gold(I)
;
_chemical_name_systematic
;
 (3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dionato-N^7^)-
 (dimethylphenylphosphine)gold(I)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'SHELXL-93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.401(7)
_cell_length_b                   18.228(11)
_cell_length_c                   5.857(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1644.2(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Rigaku AFC7S diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1823
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.059
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.98
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.120
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1823
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_obs          0.0351
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^+4.1271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0849
_refine_ls_wR_factor_obs         0.0833
_reflns_number_observed          1732
_reflns_number_total             1823
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1194.cif
_cod_data_source_block           au
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0416P)^2^+4.1271P] 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^)+(0.0416P)^2^+4.1271P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004289