Molecular squares, cubes and chains from self-assembly of bis-bidentate bridging ligands with transition metal dications.
Stephenson, Andrew; Ward, Michael D.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10360–10369; doi:10.1039/c1dt10263j

data_7016620
_publ_section_title
;
 Molecular squares, cubes and chains from self-assembly of
 bis-bidentate bridging ligands with transition metal dications.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10360
_journal_page_last               10369
_journal_paper_doi               10.1039/c1dt10263j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C266.5 H223.5 Cl16 N74.5 O81 Zn8'
_chemical_formula_weight         6855.86
_chemical_name_systematic
;
?
;
_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                 94.909(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.726(5)
_cell_length_b                   42.927(9)
_cell_length_c                   66.265(14)
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.37
_cell_measurement_theta_min      2.26
_cell_volume                     72911(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.1915
_diffrn_reflns_av_sigmaI/netI    0.2370
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            415176
_diffrn_reflns_theta_full        22.05
_diffrn_reflns_theta_max         22.05
_diffrn_reflns_theta_min         0.57
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             28032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.640
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2975
_refine_ls_number_reflns         83175
_refine_ls_number_restraints     2742
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.2306
_refine_ls_R_factor_gt           0.1269
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1880P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3249
_refine_ls_wR_factor_ref         0.3648
_reflns_number_gt                31947
_reflns_number_total             83175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10263j.txt
_cod_data_source_block           imw1444
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        72910(26)
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_original_formula_sum        'C266.50 H223.50 Cl16 N74.50 O81 Zn8'
_cod_database_code               7016620