Bis(1,3,5-triaza-7-phosphaadamantane-<i>P</i>)gold(I) Chloride
Assefa, Z.; Staples, R. J.; Fackler, Jnr, J. P.; Acta Crystallographica Section C 52 (1996) 305–307; doi:10.1107/S0108270195008183

data_2004495
_publ_section_title
;
 Bis(1,3,5-triaza-7-phosphaadamantane-<i>P</i>)gold(I) Chloride
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              305
_journal_page_last               307
_journal_paper_doi               10.1107/S0108270195008183
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H24 Au1 Cl1 N6 P2'
_chemical_formula_sum            'C12 H24 Au Cl N6 P2'
_chemical_formula_weight         546.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 104.35(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.992(1)
_cell_length_b                   23.577(9)
_cell_length_c                   6.563(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     898.2(5)
_diffrn_measurement_device       R3m/E
_diffrn_measurement_method       wyckoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_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            1313
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.505
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   'empirical, \y scans (Sheldrick, 1985)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.02
_exptl_crystal_description       block
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.12
_refine_diff_density_min         -2.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment
'H atoms refined using a riding model (C-H = 0.96\%A)'
_refine_ls_number_parameters     61
_refine_ls_number_reflns         895
_refine_ls_R_factor_obs          0.0585
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0046F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1103
_reflns_number_observed          895
_reflns_number_total             1152
_reflns_observed_criterion       'F~o~^2^ > 3\s(F~o~)^2^'
_cod_data_source_file            fg1043.cif
_cod_data_source_block           fg1043a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0046F~o~^2^]' 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^(F~o~) + 0.0046F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        898.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H24 Au1 Cl1 N6 P2'
_cod_database_code               2004495