[CoII(4-terpyridone)2]X2: A Novel Cobalt(II) Spin Crossover System [4-Terpyridone = 2,6-Bis(2-pyridyl)-4(1H)-pyridone]
Ana B. Gaspar; M. Carmen Muñoz; Virginie Niel; José Antonio Real; Inorganic Chemistry 40 (2001) 9–10; doi:10.1021/ic000788m

data_4319131
_publ_section_title
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 [CoII(4-terpyridone)2]X2: A Novel Cobalt(II) Spin Crossover System
 [4-Terpyridone = 2,6-Bis(2-pyridyl)-4(1H)-pyridone]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9
_journal_page_last               10
_journal_paper_doi               10.1021/ic000788m
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C30 H24 Cl2 Co N6 O11'
_chemical_formula_weight         774.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.049(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7978(9)
_cell_length_b                   9.0493(14)
_cell_length_c                   20.303(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1600.5(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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3212
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.775
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             790
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       0.0000(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.205
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_obs          0.0468
_refine_ls_shift/esd_max         -2.535
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+0.5404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1516
_refine_ls_wR_factor_obs         0.1257
_reflns_number_observed          2511
_reflns_number_total             3005
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000788m.cif
_cod_data_source_block           C30H24Cl2CoN6O11
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+0.5404P] 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^)+(0.0909P)^2^+0.5404P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4319131