Preparation, structure and preliminary magnetic studies of tri- and tetra-nuclear cobalt–lanthanide carboxylate complexes
Cui, Yong; Chen, Jiu-Tong; Long, De-Liang; Zheng, Fa-Kun; Cheng, Wen-Dan; Huang, Jin-Shun; Journal of the Chemical Society, Dalton Transactions  (1998) 2955–; doi:10.1039/a804132f

data_7028102
_publ_contact_author
;
Jin-Shun Huang
Fujian Institute of Research on the Structure of Matter, Chinese Academy
of Sciences, Fuzhou, 350002, P. R. China
;
_publ_section_title
;
 Preparation, structure and preliminary magnetic studies of tri- and
 tetra-nuclear cobalt--lanthanide carboxylate complexes
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2955
_journal_paper_doi               10.1039/a804132f
_journal_year                    1998
_chemical_formula_sum            'C48 H68 Co2 N3 Nd O15'
_chemical_formula_weight         1189.15
_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                98.2090(10)
_cell_angle_beta                 98.0830(10)
_cell_angle_gamma                117.24
_cell_formula_units_Z            2
_cell_length_a                   11.9406(2)
_cell_length_b                   12.6970(2)
_cell_length_c                   22.14010(10)
_cell_measurement_reflns_used    7828
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      1.86
_cell_volume                     2871.77(7)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       \w
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11281
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7403
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'redish brown'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       prism'
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_obs          0.0376
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+3.2370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0904
_refine_ls_wR_factor_obs         0.0814
_reflns_number_observed          6505
_reflns_number_total             7994
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            f804132sup1.cif
_cod_data_source_block           cond-compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+3.2370P] 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^)+(0.0255P)^2^+3.2370P] 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        2871.74(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028102