A Concert of Weak Interactions Generates the Very Complex {Cu(tmeda)[Au(CN)4]2}·1/3H2O Structure
Katz, Michael J.; Kaluarachchi, Harini; Batchelor, Raymond J.; Schatte, Gabriele; Leznoff, Daniel B.; Crystal Growth & Design 7 (2007) 1946–; doi:10.1021/cg070557r

data_4504421
_publ_section_title
;
 A Concert of Weak Interactions Generates the Very Complex
 {Cu(tmeda)[Au(CN)4]2}&#x00B7;1/3H2O Structure
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1946
_journal_paper_doi               10.1021/cg070557r
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C42 H50 Au6 Cu3 N30 O1'
_chemical_formula_sum            'C42 H50 Au6 Cu3 N30 O'
_chemical_formula_weight         2363.50
_chemical_name_systematic        ?
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 100.313(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.060(2)
_cell_length_b                   24.6174(8)
_cell_length_c                   11.4733(6)
_cell_measurement_reflns_used    10321
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.1250
_cell_measurement_theta_min      1.8308
_cell_volume                     13632.8(10)
_computing_cell_refinement
;  
 CrystalClear (Rigaku Corp., 2000)
;
_computing_data_collection
; 
 CrystalClear (Rigaku Corp., 2000)
;
_computing_data_reduction
;
 CrystalClear (Rigaku Corp., 2000)''
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details
;
scan:
 Number of images: 36
            Slice: 0.0000 - 180.0000
      Image width: 5.0000
         Exp time: 280.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: -0.0026
scan:
 Number of images: 36
            Slice: 0.0000 - 180.0000
      Image width: 5.0000
         Exp time: 280.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: -0.0026
scan:
 Number of images: 36
            Slice: 0.0000 - 180.0000
      Image width: 5.0000
         Exp time: 280.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 90.0000
              XTD: 127.4000
           2theta: -0.0026
scan:
 Number of images: 36
            Slice: 0.0000 - 180.0000
      Image width: 5.0000
         Exp time: 280.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 180.0000
              XTD: 127.4000
           2theta: -0.0026
scan:
 Number of images: 36
            Slice: 0.0000 - 180.0000
      Image width: 5.0000
         Exp time: 280.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 270.0000
              XTD: 127.4000
           2theta: -0.0026

;
_diffrn_measurement_device_details
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
RAXIS conversion
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0012
_diffrn_orient_matrix_UB_12      0.0205
_diffrn_orient_matrix_UB_13      0.0024
_diffrn_orient_matrix_UB_21      0.0023
_diffrn_orient_matrix_UB_22      -0.0048
_diffrn_orient_matrix_UB_23      0.0403
_diffrn_orient_matrix_UB_31      0.0878
_diffrn_orient_matrix_UB_32      0.0112
_diffrn_orient_matrix_UB_33      -0.0038
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           Copper
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            78312
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        72.1250
_diffrn_reflns_theta_max         72.1250
_diffrn_reflns_theta_min         1.8308
_diffrn_source_current           42.0000
_diffrn_source_power             1.9320
_diffrn_source_voltage           46.0000
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    25.064
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1382
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_description       Needle
_exptl_crystal_F_000             8648
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.08
_refine_diff_density_min         -2.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8671
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001380
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 w=1/[\s^2^(F^2^) + ( 0.01*P)^2^] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1225
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0490
_reflns_limit_h_max              59
_reflns_limit_h_min              -60
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                8331
_reflns_number_total             12235
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_scale      29.51
_oxford_refine_ls_scale          0.2234(2)
_cod_data_source_file            cg070557rsi20070619_053506.cif
_cod_data_source_block           {Cu(TMEDA)[Au(CN)4]2}.1/3(H2O)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        13632.9(10)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C42 H50 Au6 Cu3 N30 O1'
_cod_database_code               4504421
_diffrn_number_total             78312
_diffrn_reflns_av_sigmai/deti    0.1408