A phosphorus-supported multisite coordination ligand containing three imidazolyl arms and its metalation behaviour. An unprecedented co-existence of mononuclear and macrocyclic dinuclear Zn(ii) complexes in the same unit cell of a crystalline lattice
Chandrasekhar, Vadapalli; Azhakar, Ramachandran; Pandian, Balasubramanian Murugesa; Boomishankar, Ramamoorthy; Steiner, Alexander; Dalton Transactions  (2008) 5962–5969; doi:10.1039/b807074a

data_7004451
_publ_section_title
;
 A phosphorus-supported multisite coordination ligand containing three
 imidazolyl arms and its metalation behaviour. An unprecedented
 co-existence of mononuclear and macrocyclic dinuclear Zn(ii) complexes
 in the same unit cell of a crystalline lattice
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5962
_journal_page_last               5969
_journal_paper_doi               10.1039/b807074a
_journal_year                    2008
_chemical_formula_sum            'C60 H84 N56 O24 P4 S4 Zn4'
_chemical_formula_weight         2487.43
_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-97
_cell_angle_alpha                65.401(3)
_cell_angle_beta                 86.569(4)
_cell_angle_gamma                74.121(4)
_cell_formula_units_Z            1
_cell_length_a                   10.402(2)
_cell_length_b                   15.451(3)
_cell_length_c                   18.222(4)
_cell_measurement_reflns_used    3727
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.29
_cell_volume                     2556.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega 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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17052
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_correction_T_min  0.8804
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         12204
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+1.5667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                7513
_reflns_number_total             12204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807074a.txt
_cod_data_source_block           5+6
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004451