<i>catena</i>-Poly[bromo(ω-thiocaprolactam-κ<i>S</i>)gold(I)](<i>Au{—</i>Au})
Núñez Gaytán, María-Elena; Bernès, Sylvain; Rodríguez de San Miguel, Eduardo; De Gyves, Josefina; Acta Crystallographica Section C 60 (2004) m414–m417; doi:10.1107/S0108270104014532

data_2014127
_publ_section_title
<i>catena</i>-Poly[bromo(\w-thiocaprolactam-\k<i>S</i>)gold(I)](<i>Au{---</i>Au})
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m414
_journal_page_last               m417
_journal_paper_doi               10.1107/S0108270104014532
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Au Br (C6 H11 N S)]'
_chemical_formula_moiety         'C6 H11 Au Br N S'
_chemical_formula_sum            'C6 H11 Au Br N S'
_chemical_formula_weight         406.09
_chemical_name_common            catena(Bromo-\w-thiocaprolactam-gold(I))
_chemical_name_systematic
;
catena-Poly[bromo(\w-thiocaprolactam-\kS)gold(I)](Au---Au)
;
_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           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 105.314(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.1039(10)
_cell_length_b                   11.3131(16)
_cell_length_c                   17.4278(19)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.29
_cell_measurement_theta_min      4.23
_cell_volume                     1921.4(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
'SHELXTL-Plus and Mercury (Bruno et al., 2002)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4490
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.622
_exptl_absorpt_correction_T_max  0.139
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.512
_refine_diff_density_min         -1.305
_refine_ls_extinction_coef       0.00047(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 in SHELXTL-Plus (Sheldrick, 1998)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0476P)^2^+9.115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                2455
_reflns_number_total             3374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1058.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014127
_cod_database_fobs_code          2014127