Self-assembled dinuclear molecular box [Ag2L2]2+ and triple helicates [Co2L3]4+, [Ni2L3]4+{L = bis[4-(2-pyridylmethyleneamino)phenyl] ether}
He Cheng; Duan Chun-ying; Fang Chen-jie; Meng Qing-jin; J. Chem. Soc., Dalton Trans.  (2000) 2419–2424; doi:10.1039/b001820l

data_7009546
_publ_section_title
;
 Self-assembled dinuclear molecular box [Ag2L2]2+ and triple helicates
 [Co2L3]4+,
 [Ni2L3]4+{L&#x00A0;=&#x00A0;bis[4-(2-pyridylmethyleneamino)phenyl]
 ether}
;
_journal_issue                   14
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              2419
_journal_page_last               2424
_journal_paper_doi               10.1039/b001820l
_journal_year                    2000
_chemical_formula_sum            'C74.5 H59 B4 Co2 F16 N13 O3.5'
_chemical_formula_weight         1657.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 112.93(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.780(4)
_cell_length_b                   18.385(3)
_cell_length_c                   20.144(6)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.64
_cell_measurement_theta_min      5.41
_cell_volume                     7770(3)
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7817
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        11.36
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.522
_exptl_crystal_colour            'orange                 '
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       'prism                 '
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.316
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         7310
_refine_ls_number_restraints     400
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.238
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_obs          0.0772
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2185
_refine_ls_wR_factor_obs         0.1606
_reflns_number_observed          3413
_reflns_number_total             7319
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001820l.txt
_cod_data_source_block           Co1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0920P)^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^)+(0.0920P)^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        7769.8(29)
_cod_original_sg_symbol_H-M      'Cc  '
_cod_original_formula_sum        'C74.50 H59 B4 Co2 F16 N13 O3.50'
_cod_database_code               7009546