Heterobimetallic nickel‒sodium and cobalt‒sodium complexes of pyridonate ligands
Brechin, Euan K.; Gilby, Liam M.; Gould, Robert O.; Harris, Steven G.; Parsons, Simon; Winpenny, Richard E. P.; Journal of the Chemical Society, Dalton Transactions  (1998) 2657–; doi:10.1039/a803442g

data_7702316
_publ_section_title
;
 Heterobimetallic nickel--sodium and cobalt--sodium complexes of
 pyridonate ligands
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2657
_journal_paper_doi               10.1039/a803442g
_journal_year                    1998
_chemical_formula_sum            'C42 H45 Co2 N7 Na2 O8'
_chemical_formula_weight         939.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                87.86(10)
_cell_angle_beta                 71.45(10)
_cell_angle_gamma                64.36(10)
_cell_formula_units_Z            2
_cell_length_a                   11.618(5)
_cell_length_b                   12.931(5)
_cell_length_c                   17.540(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2237(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (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     0.71073
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6218
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.819
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             972
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         5758
_refine_ls_number_restraints     2149
_refine_ls_restrained_S_all      0.973
_refine_ls_restrained_S_obs      0.977
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_obs          0.0478
_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^)+(0.0504P)^2^+4.9325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1453
_refine_ls_wR_factor_obs         0.1122
_reflns_number_observed          3455
_reflns_number_total             5783
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            g803442.txt
_cod_data_source_block           cobime
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+4.9325P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+4.9325P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2236.6(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702316