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_7702311
_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            'C38 H32 Cl6 N10 Na2 Ni2 O7'
_chemical_formula_weight         1116.84
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2 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                 90.525(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.667(2)
_cell_length_b                   9.1628(5)
_cell_length_c                   16.4418(11)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    220.0(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     2360.2(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220.0(2)
_diffrn_measurement_method       omega-theta
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3932
_diffrn_reflns_theta_max         60.10
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    4.791
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_obs          0.0338
_refine_ls_shift/esd_max         0.198
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0882
_refine_ls_wR_factor_obs         0.0850
_reflns_number_observed          2751
_reflns_number_total             2929
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            g803442.txt
_cod_data_source_block           nifnaf
_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^)+(0.0633P)^2^+0.0000P] 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^)+(0.0633P)^2^+0.0000P] 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        2360.1(3)
_cod_original_sg_symbol_H-M      I2
_cod_database_code               7702311