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_4117227
_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            'C88 H80 Au4 F12 N4 O10 P4'
_chemical_formula_weight         2493.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.474(3)
_cell_length_b                   14.163(2)
_cell_length_c                   17.112(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.46
_cell_measurement_theta_min      11.0
_cell_volume                     5149.6(12)
_computing_cell_refinement       'Siemens XSCANS ver. 2.1'
_computing_data_collection       'Siemens XSCANS ver. 2.1'
_computing_data_reduction        'Siemens XSCANS ver. 2.1'
_computing_molecular_graphics    'Siemens SHELXTL ver 5.0'
_computing_publication_material  'Siemens SHELXTL ver 5.0'
_computing_structure_refinement  'Siemens SHELXTL ver 5.0'
_computing_structure_solution    'Siemens SHELXTL ver 5.0'
_diffrn_ambient_temperature      293(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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1234
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8118
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.87
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.815
_exptl_absorpt_correction_T_max  0.10390
_exptl_absorpt_correction_T_min  0.03583
_exptl_absorpt_correction_type   'psi-scan technique'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       'platy crystals'
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.174
_refine_diff_density_max         1.507
_refine_diff_density_min         -2.396
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6629
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_obs          0.0814
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+22.9631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2507
_refine_ls_wR_factor_obs         0.1939
_reflns_number_observed          3486
_reflns_number_total             6634
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963441k_1.cif
_cod_data_source_block           mji3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+22.9631P] 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^)+(0.1240P)^2^+22.9631P] 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               4117227