A monometallic and kinetically inert complex of a ditopic open ligand as a tight polyaza cage
Amendola, Valeria; Fabbrizzi, Luigi; Mangano, Carlo; Lanfredi, Anna Manotti; Pallavicini, Piersandro; Perotti, Angelo; Ugozzoli, Franco; Journal of the Chemical Society, Dalton Transactions  (2000) 1155–; doi:10.1039/a909756b

data_7009289
_publ_section_title
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 A monometallic and kinetically inert complex of a ditopic open ligand
 as a tight polyaza cage
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1155
_journal_paper_doi               10.1039/a909756b
_journal_year                    2000
_chemical_formula_sum            'C43 H48 F18 Fe N11 P3'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                90.000(5)
_cell_angle_beta                 98.300(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.005(5)
_cell_length_b                   12.600(5)
_cell_length_c                   27.920(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5223(3)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.2562
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6578
_diffrn_reflns_theta_max         22.21
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.489
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             2464
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00039(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.632
_refine_ls_goodness_of_fit_obs   1.273
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.632
_refine_ls_restrained_S_obs      1.273
_refine_ls_R_factor_all          0.2266
_refine_ls_R_factor_obs          0.0569
_refine_ls_shift/esd_max         0.568
_refine_ls_shift/esd_mean        0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1588
_refine_ls_wR_factor_obs         0.1320
_reflns_number_observed          1657
_reflns_number_total             6424
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909756b.txt
_cod_data_source_block           fab25
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0915P)^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^)+(0.0915P)^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_database_code               7009289
_chemical_formula_weightical     1209.68