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_7203094
_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         'C10 H18 Au1 Cl1 Cu1 N4 O4'
_chemical_formula_sum            'C10 H18 Au Cl Cu N4 O4'
_chemical_formula_weight         554.24
_chemical_name_systematic        ?
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2413(2)
_cell_length_b                   17.2528(5)
_cell_length_c                   12.9833(3)
_cell_measurement_reflns_used    1210
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.84
_cell_volume                     1622.04(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 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.030
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4494
_diffrn_reflns_theta_full        27.808
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         2.835
_exptl_absorpt_coefficient_mu    10.528
_exptl_absorpt_correction_T_max  0.34895
_exptl_absorpt_correction_T_min  0.17016
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.84
_refine_ls_abs_structure_details 'Flack (1983), 843 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.7832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000337
_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         0.0333
_refine_ls_wR_factor_gt          0.0254
_refine_ls_wR_factor_ref         0.0254
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1207
_reflns_number_total             2004
_reflns_threshold_expression     I>2.5\s(I
_cod_data_source_file            b711275k.txt
_cod_data_source_block           {Cu(C8H18N2)[Au(CN)2](ClO4)}
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      'C 2 2 21 '
_cod_original_formula_sum        'C10 H18 Au1 Cl1 Cu1 N4 O4'
_cod_database_code               7203094