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_7702312
_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_moiety         'C38 H33 Cl6 N10 Na2 Ni2 O7.5'
_chemical_formula_sum            'C38 H33 Cl6 N10 Na2 Ni2 O7.5'
_chemical_formula_weight         1125.84
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.096(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4177(15)
_cell_length_b                   9.1699(5)
_cell_length_c                   31.597(2)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    220.0(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     4756.0(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220.0(2)
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8871
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    4.768
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_obs          0.0532
_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^)+(0.0322P)^2^+8.0415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1268
_refine_ls_wR_factor_obs         0.1019
_reflns_number_observed          4801
_reflns_number_total             6939
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            g803442.txt
_cod_data_source_block           ni3bzx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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^)+(0.0322P)^2^+8.0415P] 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^)+(0.0322P)^2^+8.0415P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2024-04-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C76 H66 Cl12 N20 Na4 Ni4 O15'
_cod_original_formula_weight         2251.69
_cod_original_formula_moiety
'C38 H34 N10 O8 Cl6 Na2 Ni2 + C38 H32 N10 O7 Cl6 Na2 Ni2'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7702312