Cobalt(II)heteroarylalkenolate precursor for homogeneous Co3O4 coatings by atomic layer deposition
Büyükyazi, Mehtap; Yu, Pengmei; Fischer, Thomas; Coll, Mariona; Mathur, Sanjay; Dalton Trans.  (2017) –; doi:10.1039/C7DT02757E

data_7044080
_publ_section_title
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 Cobalt(II)heteroarylalkenolate precursor for homogeneous Co3O4 coatings
 by atomic layer deposition
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02757E
_journal_year                    2017
_chemical_formula_moiety         'C16 H14 Co F6 N2 O4'
_chemical_formula_sum            'C16 H14 Co F6 N2 O4'
_chemical_formula_weight         471.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-03 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.20
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.500
_cell_length_b                   11.800
_cell_length_c                   19.500
_cell_measurement_reflns_used    8175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.02
_cell_volume                     1940.428
_computing_cell_refinement       'X-Area (Stoe & CIE, 2001)'
_computing_data_collection       'X-Area (Stoe & CIE, 2001)'
_computing_data_reduction        'X-Area (Stoe & CIE, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'IPDS II'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17769
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correlation (X-RED; Stoe & Cie, 2001)
was performed after optimizing the crystal shape 
using X-SHAPE (Stoe & Cie, 1999)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                2521
_reflns_number_total             4075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02757e2.cif
_cod_data_source_block           CoDMOX
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1940.4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7044080