Selective formation of gold(i) bis-phospholane macrocycles, polymeric chains, and nanotubes.
Streitberger, Markus; Schmied, Andy; Hey-Hawkins, Evamarie; Inorganic chemistry 53 (2014) 6794–6804; doi:10.1021/ic5006055

data_4340018
_publ_section_title
;
 Selective formation of gold(i) bis-phospholane macrocycles, polymeric
 chains, and nanotubes.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6794
_journal_page_last               6804
_journal_paper_doi               10.1021/ic5006055
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C30 H60 Au2 B2 F8 P4'
_chemical_formula_weight         1112.21
_chemical_melting_point          0
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-08-29T10:36:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 128.363(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.1035(7)
_cell_length_b                   13.5152(2)
_cell_length_c                   15.1700(5)
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_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      37.4764
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_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
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_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
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        (compiled Jan 23 2012,18:06:46)
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_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia, 1997)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0271192
_diffrn_orient_matrix_UB_12      0.0041351
_diffrn_orient_matrix_UB_13      0.0588536
_diffrn_orient_matrix_UB_21      0.023193
_diffrn_orient_matrix_UB_22      0.0194967
_diffrn_orient_matrix_UB_23      -0.0095417
_diffrn_orient_matrix_UB_31      -0.0116435
_diffrn_orient_matrix_UB_32      0.0485316
_diffrn_orient_matrix_UB_33      -0.001218
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0275
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_exptl_absorpt_coefficient_mu    7.788
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        CrysAlisPro, Agilent Technologies,
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        Empirical absorption correction using spherical harmonics,
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;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.653
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     209
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+12.0218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0371
_reflns_number_gt                3775
_reflns_number_total             3966
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5006055_si_003.cif
_cod_data_source_block           x1542fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340012--4340022.cif.
;
_cod_original_cell_volume        3874.86(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4340018