Linear Gold(I) Coordination Polymers: A Polymer with a Unique Sine Wave Conformation
Michael J. Irwin; Jagadese J. Vittal; Glenn P. A. Yap; Richard J. Puddephatt; Journal of the American Chemical Society 118 (1996) 13101–13102; doi:10.1021/ja963441k

data_4117228
_publ_section_title
;
 Linear Gold(I) Coordination Polymers: A Polymer with a Unique Sine Wave
 Conformation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13101
_journal_page_last               13102
_journal_paper_doi               10.1021/ja963441k
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C44 H38 Au2 F6 N2 O4 P2'
_chemical_formula_weight         1228.64
_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
_cell_angle_alpha                104.474(1)
_cell_angle_beta                 106.781(2)
_cell_angle_gamma                100.067(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8985(9)
_cell_length_b                   9.590(1)
_cell_length_c                   13.771(1)
_cell_measurement_reflns_used    312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     1050.05(17)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SMART CCD diffractometer'
_diffrn_measurement_method       'quadrant 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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3698
_diffrn_reflns_theta_max         23.45
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         '50 standard frames'
_exptl_absorpt_coefficient_mu    7.126
_exptl_absorpt_correction_T_max  0.55227
_exptl_absorpt_correction_T_min  0.35089
_exptl_absorpt_correction_type   'ellipsoid semi-empirical'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.375
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_obs          0.0262
_refine_ls_shift/esd_max         -0.418
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+1.6429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0820
_refine_ls_wR_factor_obs         0.0633
_reflns_number_observed          2585
_reflns_number_total             2598
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963441k_2.cif
_cod_data_source_block           rp003
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+1.6429P] 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^)+(0.0344P)^2^+1.6429P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1050.0(2)
_cod_database_code               4117228