2,2';9',2''-Ter[1,10]phenanthroline
Ruifa Zong; Randolph P. Thummel; Inorganic Chemistry 44 (2005) 5984–5986; doi:10.1021/ic050712w

data_4309457
_publ_section_title
;
2,2';9',2''-Ter[1,10]phenanthroline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5984
_journal_page_last               5986
_journal_paper_doi               10.1021/ic050712w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C72 H40 N12 Cu3 3+, 3 P F6 -, 3 C2 H3 N'
_chemical_formula_sum            'C78 H49 Cu3 F18 N15 P3'
_chemical_formula_weight         1821.85
_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                100.631(1)
_cell_angle_beta                 103.373(1)
_cell_angle_gamma                107.167(1)
_cell_formula_units_Z            2
_cell_length_a                   13.7084(7)
_cell_length_b                   16.0177(8)
_cell_length_c                   18.4630(9)
_cell_measurement_reflns_used    6109
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.18
_cell_volume                     3626.4(3)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19060
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.9378
_exptl_absorpt_correction_T_min  0.7435
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark greenish-brown'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Diamond column'
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00077(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         12589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.335
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+5.4499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                9631
_reflns_number_total             12591
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic050712wsi20050506_115450.cif
_cod_data_source_block           k883
_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 'Empirical' changed to
'empirical' 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_database_code               4309457