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_7027292
_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            'C108 H98 B4 F24 Mn4 N40 O P4'
_chemical_formula_weight         2815.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 103.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.778(8)
_cell_length_b                   20.352(6)
_cell_length_c                   28.898(9)
_cell_measurement_temperature    293(2)
_cell_volume                     12437(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method
'\w rotation with narrow frames (0.3 degrees)'
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42954
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (XEMP)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             5720
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1673
_refine_ls_number_reflns         17194
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.097
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_obs          0.0643
_refine_ls_shift/esd_max         3.631
_refine_ls_shift/esd_mean        0.155
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+22.4812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1690
_refine_ls_wR_factor_obs         0.1529
_reflns_number_observed          13399
_reflns_number_total             17194
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900805esup1.cif
_cod_data_source_block           bri6m
_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 2.4.2 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^)+(0.0650P)^2^+22.4812P] 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^)+(0.0650P)^2^+22.4812P] 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        12437.0(70)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027292