Highly Birefringent Cyanoaurate Coordination Polymers: The Effect of Polarizable C-X Bonds (X = Cl, Br)
Michael J. Katz; Daniel B. Leznoff; Journal of the American Chemical Society 131 (2009) 18435–18444; doi:10.1021/ja907519c

data_4105502
_publ_contact_author_address
; 
Daniel B. Leznoff
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
CANADA   V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         1-778-782-3765
_publ_contact_author_name        'Daniel B. Leznoff'
_publ_contact_author_phone       1-778-782-4887
_publ_section_title
;
 Highly Birefringent Cyanoaurate Coordination Polymers: The Effect of
 Polarizable C-X Bonds (X = Cl, Br)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18435
_journal_page_last               18444
_journal_paper_doi               10.1021/ja907519c
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C19 H10 Au2 Br1 Mn1 N7'
_chemical_formula_sum            'C19 H10 Au2 Br Mn N7'
_chemical_formula_weight         865.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 113.855(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4193(15)
_cell_length_b                   25.448(4)
_cell_length_c                   9.8955(16)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.488
_cell_measurement_theta_min      1.600
_cell_volume                     2169.3(6)
_computing_cell_refinement       ' Bruker SMART APEX II'
_computing_data_collection       ' Bruker SMART APEX II'
_computing_data_reduction        ' Bruker SMART APEX II'
_computing_molecular_graphics    ORTEP/PovRay
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    ' SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25479
_diffrn_reflns_theta_full        27.063
_diffrn_reflns_theta_max         28.488
_diffrn_reflns_theta_min         1.600
_exptl_absorpt_coefficient_mu    15.928
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.649
_exptl_crystal_description       plate
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.6134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002485
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0265
_refine_ls_wR_factor_gt          0.0212
_refine_ls_wR_factor_ref         0.0205
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3510
_reflns_number_total             5207
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.25
_oxford_diffrn_Wilson_scale      275.70
_oxford_refine_ls_r_factor_ref   0.0209
_oxford_refine_ls_scale          0.06344(4)
_oxford_reflns_number_all        5207
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ja907519c_si_001_5.cif
_cod_data_source_block           Mn(BrTerpy)[Au(CN)2]2
_cod_original_cell_volume        2169.4(6)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C19 H10 Au2 Br1 Mn1 N7'
_cod_database_code               4105502