Cu(i) and Ag(i) complexes of 7-azaindolyl and 2,2′-dipyridylamino substituted 1,3,5-triazine and benzene: the central core impact on structure, solution dynamics and fluorescence of the complexes
Wong, Elizabeth; Li, John; Seward, Corey; Wang, Suning; Dalton Transactions  (2009) 1776–1785; doi:10.1039/b814393e

data_7000654
_publ_section_title
;
 Cu(i) and Ag(i) complexes of 7-azaindolyl and
 2,2&#x2032;-dipyridylamino substituted 1,3,5-triazine and benzene: the
 central core impact on structure, solution dynamics and fluorescence
 of the complexes
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1776
_journal_page_last               1785
_journal_paper_doi               10.1039/b814393e
_journal_year                    2009
_chemical_formula_sum            'C58 H50 B Cu F4 N9 O P'
_chemical_formula_weight         1070.39
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.5200(10)
_cell_angle_beta                 85.3200(10)
_cell_angle_gamma                69.1880(10)
_cell_formula_units_Z            2
_cell_length_a                   11.25700(10)
_cell_length_b                   15.4097(2)
_cell_length_c                   15.5266(2)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.38
_cell_volume                     2488.85(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23805
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.8576
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.9200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                9210
_reflns_number_total             10992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814393e.txt
_cod_data_source_block           jli6
_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 2.4.1 from
2010-06-29.

'_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 2.4.1 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      P-1
_cod_database_code               7000654