Effects of metal co-ordination geometry on self-assembly: a monomeric complex with trigonal prismatic metal co-ordination vs. tetrameric complexes with octahedral metal co-ordination
Paul, Rowena L.; Amoroso, Angelo J.; Jones, Peter L.; Couchman, Samantha M.; Reeves, Zoe R.; Rees, Leigh H.; Jeffery, John C.; McCleverty, Jon A.; Ward, Michael D.; Journal of the Chemical Society, Dalton Transactions  (1999) 1563–; doi:10.1039/a900805e

data_7027293
_publ_section_title
;
 Effects of metal co-ordination geometry on self-assembly: a monomeric
 complex with trigonal prismatic metal co-ordination vs. tetrameric
 complexes with octahedral metal co-ordination
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1563
_journal_paper_doi               10.1039/a900805e
_journal_year                    1999
_chemical_formula_sum            'C120 H149 B4 F18 N36 O13 P3 Zn4'
_chemical_formula_weight         3043.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   26.528(6)
_cell_length_b                   26.528(6)
_cell_length_c                   36.863(13)
_cell_measurement_temperature    293(2)
_cell_volume                     22466(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V 4-circle diffractometer'
_diffrn_measurement_method       '\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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            7038
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.59
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   'azimuthal scans'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       clear
_exptl_crystal_F_000             9432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_obs          0.0828
_refine_ls_shift/esd_max         0.179
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1480P)^2^+70.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2662
_refine_ls_wR_factor_obs         0.2166
_reflns_number_observed          4253
_reflns_number_total             6532
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900805esup1.cif
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1480P)^2^+70.7000P] 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^)+(0.1480P)^2^+70.7000P] 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        22466.2(107)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7027293