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_7027291
_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            'C25 H21 B Cl2 Co F6 N9 P'
_chemical_formula_weight         733.12
_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
_cell_angle_alpha                62.36(2)
_cell_angle_beta                 77.69(2)
_cell_angle_gamma                85.73(2)
_cell_formula_units_Z            2
_cell_length_a                   11.240(2)
_cell_length_b                   12.224(3)
_cell_length_c                   12.359(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1469.1(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12659
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       plate
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.765
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_obs          0.0737
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2078
_refine_ls_wR_factor_obs         0.1733
_reflns_number_observed          3050
_reflns_number_total             5160
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900805esup1.cif
_cod_data_source_block           beth
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+0.0000P] 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^)+(0.1066P)^2^+0.0000P] 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        1469.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027291