Preparation and characterization of two chiral Au(CN)2-based coordination polymers containing (1R,2R)-N,N′-dimethylcyclohexanediamine
Geisheimer, Andrew R.; Katz, Michael J.; Batchelor, Raymond J.; Leznoff, Daniel B.; CrystEngComm 9 (2007) 1078–; doi:10.1039/b711275k

data_7203093
_publ_section_title
;
 Preparation and characterization of two chiral Au(CN)2-based
 coordination polymers containing
 (1R,2R)-N,N&#x2032;-dimethylcyclohexanediamine
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1078
_journal_paper_doi               10.1039/b711275k
_journal_volume                  9
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H18 Au2 Cu1 N6'
_chemical_formula_sum            'C12 H18 Au2 Cu N6'
_chemical_formula_weight         703.80
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 101.459(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3621(4)
_cell_length_b                   11.0698(5)
_cell_length_c                   9.8203(5)
_cell_measurement_reflns_used    5280
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.80
_cell_volume                     890.91(7)
_computing_cell_refinement
;
Bruker SMART
;
_computing_data_collection
;
Bruker SMART
;
_computing_data_reduction
;
Bruker SAINT
;
_computing_structure_refinement
;
Crystals
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area Detector'
_diffrn_measurement_method       \w\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11576
_diffrn_reflns_theta_full        25.891
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         2.116
_exptl_absorpt_coefficient_mu    17.610
_exptl_absorpt_correction_T_max  0.24444
_exptl_absorpt_correction_T_min  0.06540
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_description       'plate '
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.48
_refine_diff_density_min         -1.14
_refine_ls_abs_structure_details 'Flack (1983), 1644 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000267
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.00P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0600
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0558
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2842
_reflns_number_total             3555
_reflns_threshold_expression     I>2.5\s(I
_cod_data_source_file            b711275k.txt
_cod_data_source_block           {Cu(C8H18N2)[Au(CN)2]2}
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C12 H18 Au2 Cu1 N6'
_cod_database_code               7203093