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_4504420
_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         'C14 H16 Au2 N10 Ni'
_chemical_formula_sum            'C14 H16 Au2 N10 Ni'
_chemical_formula_weight         777.01
_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
_cell_angle_alpha                90.999(5)
_cell_angle_beta                 90.994(5)
_cell_angle_gamma                112.195(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7850(5)
_cell_length_b                   10.3020(12)
_cell_length_c                   15.0958(11)
_cell_measurement_reflns_used    6860
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      3.10
_cell_volume                     1120.45(17)
_computing_cell_refinement
; 
 Bruker APEX
;
_computing_data_collection
; 
 Bruker APEX
;
_computing_data_reduction
; 
 Bruker SAINT
;
_computing_molecular_graphics
; 
Cameron 
;
_computing_structure_refinement
;
 SHELXL-97 (Sheldrick, 1997)
;
_computing_structure_solution
; 
 SIR-97 (A. Altomare, G. Cascarano et al.)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'KappaCCD (Bruker AXS-Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11322
_diffrn_reflns_theta_full        30.69
_diffrn_reflns_theta_max         30.69
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    13.912
_exptl_absorpt_correction_T_max  0.2861
_exptl_absorpt_correction_T_min  0.2462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            light-purple
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.584
_refine_diff_density_min         -2.633
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         6860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 calc w=1/[\s^2^(fo^2^)+(0.0280p)^2^+4.9071p] where p=(fo^2^+2fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0755
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0755
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                6085
_reflns_number_total             6860
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            cg070557rsi20070619_053506.cif
_cod_data_source_block           {Ni(TMEDA)[Au(CN)4]2}
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_adp_type' value 'uani' changed to 'Uani'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (28
times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_atom_site_refinement_flags_posn' value 's' changed to 'S'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_atom_site_refinement_flags_posn' value 'r' changed to 'R'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4504420