Impact of Metallophilicity on "Colossal" Positive and Negative Thermal Expansion in a Series of Isostructural Dicyanometallate Coordination Polymers
Jasmine L. Korčok; Michael J. Katz; Daniel B. Leznoff; Journal of the American Chemical Society 131 (2009) 4866–4871; doi:10.1021/ja809631r

data_4104125
_publ_contact_author_address
; 
 Department of Chemistry
 Simon Fraser University
 Burnaby, British Columbia
 Canada   V5A 1S6 
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         778-782-3765
_publ_contact_author_name        'Leznoff, Daniel B.'
_publ_contact_author_phone       778-782-4887
_publ_section_title
;
 Impact of Metallophilicity on "Colossal" Positive and Negative Thermal
 Expansion in a Series of Isostructural Dicyanometallate Coordination
 Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4866
_journal_page_last               4871
_journal_paper_doi               10.1021/ja809631r
_journal_volume                  131
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C6 Au3 Cd1 K1 N6'
_chemical_formula_sum            'C6 Au3 Cd K N6'
_chemical_formula_weight         898.51
_chemical_name_systematic        ?
_space_group_IT_number           149
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2'
_symmetry_space_group_name_H-M   'P 3 1 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.76520(10)
_cell_length_b                   6.76520(10)
_cell_length_c                   8.3094(4)
_cell_measurement_reflns_used    7043
_cell_measurement_temperature    100
_cell_measurement_theta_max      37.34
_cell_measurement_theta_min      2.45
_cell_volume                     329.353(17)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics    'ORTEP (Farrugia, L.J., 1997)'
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_detector       'APEX II CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13156
_diffrn_reflns_theta_full        37.449
_diffrn_reflns_theta_max         37.449
_diffrn_reflns_theta_min         2.451
_diffrn_source_current           30.000
_diffrn_source_voltage           50.000
_exptl_absorpt_coefficient_mu    35.195
_exptl_absorpt_correction_T_max  0.4695
_exptl_absorpt_correction_T_min  0.0460
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.530
_exptl_crystal_description       ' triangular plate '
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.022
_refine_diff_density_max         7.13
_refine_diff_density_min         -2.63
_refine_ls_abs_structure_details 'Flack (1983), 522 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.419(16)
_refine_ls_extinction_coef       1.46(17)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.4700
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.000053
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0212
_refine_ls_wR_factor_gt          0.0200
_refine_ls_wR_factor_ref         0.0194
_reflns_limit_h_max              5
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                924
_reflns_number_total             1177
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.03
_oxford_diffrn_Wilson_scale      61.44
_oxford_refine_ls_r_factor_ref   0.0183
_oxford_refine_ls_scale          0.1351(2)
_oxford_reflns_number_all        1177
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ja809631r_si_002_2.cif
_cod_data_source_block           KCd[Au(CN)2]3_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to the built-in table from CIF Core 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_sg_symbol_H-M      'P 3 1 2 '
_cod_original_formula_sum        'C6 Au3 Cd1 K1 N6'
_cod_database_code               4104125