Birefringent, emissive coordination polymers incorporating bis(benzimidazole)pyridine as an anisotropic building block
Thompson, John R.; Roberts, Ryan J.; Williams, Vance E.; Leznoff, Daniel B.; CrystEngComm 15 (2013) 9387–; doi:10.1039/c3ce41556b

data_7211225
_publ_section_title
;
 Birefringent, emissive coordination polymers incorporating
 bis(benzimidazole)pyridine as an anisotropic building block
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9387
_journal_paper_doi               10.1039/c3ce41556b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C23 H16 Au1 Gd1 N10 O6'
_chemical_formula_sum            'C23 H16 Au Gd N10 O6'
_chemical_formula_weight         882.66
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                75.675(10)
_cell_angle_beta                 76.336(9)
_cell_angle_gamma                78.430(10)
_cell_formula_units_Z            2
_cell_length_a                   10.847(2)
_cell_length_b                   10.8781(19)
_cell_length_c                   12.255(2)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.55
_cell_volume                     1345.8(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15846
_diffrn_reflns_theta_full        25.922
_diffrn_reflns_theta_max         26.451
_diffrn_reflns_theta_min         1.749
_exptl_absorpt_coefficient_mu    7.945
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.0027059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.387 0.420 0.417 0.210 0.143  
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0164
_refine_ls_wR_factor_gt          0.0152
_refine_ls_wR_factor_ref         0.0151
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4696
_reflns_number_total             5498
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.42
_oxford_diffrn_Wilson_scale      85.52
_oxford_refine_ls_r_factor_ref   0.0200
_oxford_refine_ls_scale          0.11124(7)
_oxford_reflns_number_all        5498
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c3ce41556b.txt
_cod_data_source_block           JT2-9d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1345.9(4)
_cod_original_formula_sum        'C23 H16 Au1 Gd1 N10 O6'
_cod_database_code               7211225