The Use of Polarizable [AuX2(CN)2]- (X = Br, I) Building Blocks Toward the Formation of Birefringent Coordination Polymers
Jeffrey S. Ovens; Andrew R. Geisheimer; Alexei A. Bokov; Zuo-Guang Ye; Daniel B. Leznoff; Inorganic Chemistry 49 (2010) 9609–9616; doi:10.1021/ic101357y

data_4316832
_publ_contact_author_address
; 
Leznoff, Daniel B.
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
;
 The Use of Polarizable [AuX2(CN)2]- (X = Br, I) Building Blocks Toward
 the Formation of Birefringent Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9609
_journal_page_last               9616
_journal_paper_doi               10.1021/ic101357y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H24 Au2 Br4 Fe1 N10'
_chemical_formula_sum            'C40 H24 Au2 Br4 Fe N10'
_chemical_formula_weight         1414.09
_chemical_name_systematic        ?
_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
_cell_angle_alpha                90
_cell_angle_beta                 92.4240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1759(8)
_cell_length_b                   22.6794(15)
_cell_length_c                   16.5069(11)
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.52
_cell_measurement_theta_min      2.18
_cell_volume                     4180.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
SIR92 (Altomare et al, 1994)
CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48798
_diffrn_reflns_theta_full        26.540
_diffrn_reflns_theta_max         28.538
_diffrn_reflns_theta_min         1.527
_exptl_absorpt_coefficient_mu    11.211
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4484
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_description       plate
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0839
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         5068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0019506
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F) + ( 0.02P)^2^ + 0.10P] 
 ,where P=(max(Fo,0) + 2Fc)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0819
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0477
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5302
_reflns_number_total             9875
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.52
_oxford_diffrn_Wilson_scale      1403.76
_oxford_refine_ls_r_factor_ref   0.0367
_oxford_refine_ls_scale          0.03016(4)
_oxford_reflns_number_all        9875
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic101357y_si_001_4.cif
_cod_data_source_block           FePhen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C40 H24 Au2 Br4 Fe1 N10'
_cod_database_code               4316832