Structural and metallo selectivity in the assembly of [2 ×2] grid-type metallosupramolecular species: Mechanisms and kinetic control.
Stefankiewicz, Artur R.; Harrowfield, Jack; Madalan, Augustin; Rissanen, Kari; Sobolev, Alexandre N.; Lehn, Jean-Marie; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12320–12332; doi:10.1039/c1dt11226k

data_7017375
_publ_section_title
;
 Structural and metallo selectivity in the assembly of [2 \\times 2]
 grid-type metallosupramolecular species: Mechanisms and kinetic control.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12320
_journal_page_last               12332
_journal_paper_doi               10.1039/c1dt11226k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C107 H89 F24 N36 O29 S8 Zn4'
_chemical_formula_weight         3317.1
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 109.905(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6293(10)
_cell_length_b                   42.351(3)
_cell_length_c                   21.3809(12)
_cell_measurement_temperature    173(2)
_cell_volume                     15009.7(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.1248
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22187
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_type   sphere
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6716
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         13089
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.2366
_refine_ls_R_factor_gt           0.1182
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.3604
_reflns_number_gt                4392
_reflns_number_total             13089
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt11226k.txt
_cod_data_source_block           as15
_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        15009.8(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7017375