The influence of the linkage mode between bipyridine units in oligobipyridine ligands on the formation of copper-(I) and -(II) helicates
Shu, Mou-Hai; Sun, Wei-Yin; Duan, Chun-Ying; Fu, You-Jun; Zhang, Wen-Jian; Tang, Wen-Xia; Journal of the Chemical Society, Dalton Transactions  (1999) 729–; doi:10.1039/a808550a

data_7027161
_publ_section_title
;
 The influence of the linkage mode between bipyridine units in
 oligobipyridine ligands on the formation of copper-(I) and -(II)
 helicates
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              729
_journal_paper_doi               10.1039/a808550a
_journal_year                    1999
_chemical_formula_sum            'C52 H54 Cl2 Cu2 N8 O9'
_chemical_formula_weight         1133.01
_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
_cell_angle_alpha                113.605(9)
_cell_angle_beta                 95.520(10)
_cell_angle_gamma                103.020(7)
_cell_formula_units_Z            2
_cell_length_a                   11.2999(7)
_cell_length_b                   14.6693(15)
_cell_length_c                   18.003(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.99
_cell_measurement_theta_min      4.82
_cell_volume                     2605.5(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w 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  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10307
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        7.09
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.6505
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   'empirical PSI-scan'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         8844
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_obs          0.0588
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1867
_refine_ls_wR_factor_obs         0.1528
_reflns_number_observed          5889
_reflns_number_total             8844
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            808550asup1.cif
_cod_data_source_block           C52H54Cl2Cu2N8O9
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2605.4(5)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7027161