Inter-ligand reactions: in situ formation of new polydentate ligands
Coxall, Robert A.; Harris, Steven G.; Henderson, David K.; Parsons, Simon; Tasker, Peter A.; Winpenny, Richard E. P.; Journal of the Chemical Society, Dalton Transactions  (2000) 2349–; doi:10.1039/b001404o

data_7009491
_publ_section_title
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 Inter-ligand reactions: in situ formation of new polydentate ligands
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2349
_journal_paper_doi               10.1039/b001404o
_journal_year                    2000
_chemical_formula_moiety
'[Co(ii)4Co(iii)2NaO(LS)7(L2S)2(OBz)2(H2O)2].8MeCN'
_chemical_formula_sum            'C107 H155 Co6 N52 Na O18 S9'
_chemical_formula_weight         3122.94
_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   'geometric; NH and OH based on H-bonding'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.844(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6882(8)
_cell_length_b                   19.7229(8)
_cell_length_c                   39.7227(18)
_cell_measurement_temperature    150(2)
_cell_volume                     15369.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       Omega-phi
_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  0.3291
_diffrn_reflns_av_sigmaI/netI    0.3609
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            124909
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   Sortav
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             6488
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         19775
_refine_ls_number_restraints     877
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.2824
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.3073
_reflns_number_gt                6930
_reflns_number_total             19775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001404o.txt
_cod_data_source_block           codh77
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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 2.4.1 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      P21/n
_cod_database_code               7009491