Diaquabis(4-ferrocenyl-1,1,1-trifluoro-4-oxobutan-2-olato)cobalt(II)
Wang, Shujing; Han, Heguo; Han, Yuyang; IUCrData 5 (2020) x201240–; doi:10.1107/S2414314620012407

data_1559075
_publ_section_title
;
 Diaquabis(4-ferrocenyl-1,1,1-trifluoro-4-oxobutan-2-olato)cobalt(II)
;
_journal_coeditor_code           HB4360
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x201240
_journal_paper_doi               10.1107/S2414314620012407
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Co Fe2 (C5 H5)2 (C9 H5 F3 O2)2 (H2 O1)2]'
_chemical_formula_moiety         'C28 H24 Co F6 Fe2 O6'
_chemical_formula_sum            'C28 H24 Co F6 Fe2 O6'
_chemical_formula_weight         741.10
_chemical_name_systematic
;
Diaquabis(4-ferrocenyl-1,1,1-trifluoro-4-oxobutan-2-olato)cobalt(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                70.67(3)
_cell_angle_beta                 82.88(3)
_cell_angle_gamma                80.46(3)
_cell_formula_units_Z            2
_cell_length_a                   7.725(3)
_cell_length_b                   12.721(3)
_cell_length_c                   14.609(4)
_cell_measurement_reflns_used    1567
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.21
_cell_volume                     1332.3(8)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10376
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.792
_diffrn_reflns_theta_min         3.215
_exptl_absorpt_coefficient_mu    14.223
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>X-AREA</i>; Stoe & Cie, 2018)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+2.1404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                3741
_reflns_number_total             4786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4360sup1.cif
_cod_data_source_block           I
_cod_database_code               1559075
_shelx_estimated_absorpt_t_min   0.105
_shelx_estimated_absorpt_t_max   0.341
_shelx_hkl_checksum              26299
_shelx_res_checksum              29051
_cod_database_fobs_code 1559075