[Au~2~Cl~2~(fdpp)~3~], a Structural Intermediate in the Assembly of Gold‒Phosphine Chain Polymers
Houlton, A.; Mingos, D.M.P.; Murphy, D.M.; Williams, D.J.; Acta Crystallographica Section C 51 (1995) 30–32; doi:10.1107/S0108270194005962

data_2010392
_publ_section_title
;
 [Au~2~Cl~2~(fdpp)~3~], a Structural Intermediate in the Assembly of
 Gold--Phosphine Chain Polymers
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              30
_journal_page_last               32
_journal_paper_doi               10.1107/S0108270194005962
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety
'[{Au Cl [Fe (C17 H14 P )2 ]}2 {Fe (C17 H14 P )2 }] , 2C H2 Cl2'
_chemical_formula_sum            'C104 H88 Au2 Cl6 Fe3 P6'
_chemical_formula_weight         2297.8
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1992)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   19.142(8)
_cell_length_b                   20.759(4)
_cell_length_c                   23.645(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      3
_cell_volume                     9396(6)
_diffrn_measurement_device       'Siemens P4/PC'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8290
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '9% decay'
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.885
_exptl_absorpt_correction_T_max  0.5881
_exptl_absorpt_correction_T_min  0.3839
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       rhomb
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment
'H atoms treated using a riding model with fixed, isotropic U's'
_refine_ls_number_parameters     475
_refine_ls_number_reflns         4464
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0438
_reflns_number_observed          4464
_reflns_number_total             8287
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            mu1114.cif
_cod_data_source_block           mu1114_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        9395(6)
_cod_database_code               2010392