Novel organometallic building blocks for molecular crystal engineering. Part 4. Synthesis and characterization of mono- and bis-amido derivatives of [Co(III)(eta5-C5H4COOH)2]+ and their utilization as ligands.
Braga, Dario; Polito, Marco; Giaffreda, Stefano L.; Grepioni, Fabrizia; Dalton transactions (Cambridge, England : 2003)  (2005) 2766–2773; doi:10.1039/b505521k

data_7008649
_publ_section_title
;
 Novel organometallic building blocks for molecular crystal
 engineering. Part 4. Synthesis and characterization of mono- and
 bis-amido derivatives of [Co(III)(eta5-C5H4COOH)2]+ and their
 utilization as ligands.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2766
_journal_page_last               2773
_journal_paper_doi               10.1039/b505521k
_journal_year                    2005
_chemical_formula_sum            'C50 H42 Cd Co2 F12 N14 O20 P2'
_chemical_formula_weight         1679.18
_chemical_name_common
;(Cd(NO3)2(Co(C5H4-CONHC2N3(C5H4N)(C5H4NH)(C5H4-
COOH))2)6+_2(PF6)-_2(CO3)2_.2H2O
;
_chemical_name_systematic
;
[Cd(NO3)2{Co(C5H4-CONHC2N3(C5H4N)(C5H4NH)(C5H4-COOH)}2]6+_2[PF6]-_2[CO3]2_.2H2O
;
_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-97
_cell_angle_alpha                81.61(4)
_cell_angle_beta                 73.61(3)
_cell_angle_gamma                88.83(4)
_cell_formula_units_Z            1
_cell_length_a                   8.715(3)
_cell_length_b                   12.051(6)
_cell_length_c                   15.228(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1517.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5543
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0000(7)
_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_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                2983
_reflns_number_total             5326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505521k.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008649