High-temperature spin crossover in a mononuclear six-coordinate cobalt(II) complex.
Palion-Gazda, Joanna; Świtlicka-Olszewska, Anna; Machura, Barbara; Grancha, Thais; Pardo, Emilio; Lloret, Francesc; Julve, Miguel; Inorganic chemistry 53 (2014) 10009–10011; doi:10.1021/ic501195y

data_4350681
_publ_section_title
;
 High-temperature spin crossover in a mononuclear six-coordinate
 cobalt(II) complex.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10009
_journal_page_last               10011
_journal_paper_doi               10.1021/ic501195y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C56 H32 Co N18'
_chemical_formula_sum            'C56 H32 Co N18'
_chemical_formula_weight         1015.93
_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-97
_cell_angle_alpha                78.960(3)
_cell_angle_beta                 87.312(2)
_cell_angle_gamma                77.093(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9397(2)
_cell_length_b                   16.2020(4)
_cell_length_c                   17.6187(6)
_cell_measurement_reflns_used    12389
_cell_measurement_temperature    293.0(2)
_cell_measurement_theta_max      29.2800
_cell_measurement_theta_min      3.5870
_cell_volume                     2441.38(12)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22324
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlis RED, (2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         8628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+1.0372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                7438
_reflns_number_total             8628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501195y_si_001.cif
_cod_data_source_block           co25
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350681