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_7027162
_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            'C48 H47 Cl3 Cu2 N8 O14'
_chemical_formula_weight         1193.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.216(3)
_cell_length_b                   21.616(4)
_cell_length_c                   20.795(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      4.85
_cell_volume                     5015(2)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SMART'
_computing_molecular_graphics    'SHELXTL Version(Siemens, 1995)'
_computing_publication_material  'SHELXTL Version(Siemens, 1995)'
_computing_structure_refinement  'SHELXTL Version(Siemens, 1995)'
_computing_structure_solution    'SHELXTL Version(Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22769
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.814270
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.154
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_obs          0.0712
_refine_ls_shift/esd_max         0.166
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+11.1222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1522
_refine_ls_wR_factor_obs         0.1319
_reflns_number_observed          5773
_reflns_number_total             8641
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            808550asup1.cif
_cod_data_source_block           C48H47Cl3Cu2N8O14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+11.1222P] 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^)+(0.0478P)^2^+11.1222P] 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        5014.6(20)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027162