Self-assembled macrocyclic tetranuclear molecular square [Ni(HL)]44+ and molecular rectangle [Cu2Cl2L]2{H2L = bis[phenyl(2-pyridyl)methanone] thiocarbazone}
He Cheng; Duan Chun-ying; Fang Chen-jie; Liu Yong-jiang; Meng Qing-jin; J. Chem. Soc., Dalton Trans.  (2000) 1207–1212; doi:10.1039/a909604c

data_7009261
_publ_section_title
;
 Self-assembled macrocyclic tetranuclear molecular square [Ni(HL)]44+
 and molecular rectangle
 [Cu2Cl2L]2{H2L&#x00A0;=&#x00A0;bis[phenyl(2-pyridyl)methanone]
 thiocarbazone}
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1207
_journal_page_last               1212
_journal_paper_doi               10.1039/a909604c
_journal_year                    2000
_chemical_compound_source        synthesized
_chemical_formula_sum            'C25 H20 N6 S'
_chemical_formula_weight         436.53
_chemical_name_systematic
;
bis(2-benzoyl pyridine) thiocarbazone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.677(3)
_cell_length_b                   21.385(9)
_cell_length_c                   12.229(5)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.96
_cell_measurement_theta_min      5.13
_cell_volume                     2157.4(15)
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4870
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        8.26
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.176
_exptl_crystal_colour            'yellow                 '
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       'block                 '
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         3804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.3064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1517
_reflns_number_observed          2016
_reflns_number_total             3804
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909604c.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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 
;
_cod_original_cell_volume        2157.2(15)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7009261