New β Cis Folded Organocobalt Derivatives with a Salen-Type Ligand
Renata Dreos; Giorgio Nardin; Lucio Randaccio; Patrizia Siega; Giovanni Tauzher; Višnja Vrdoljak; Inorganic Chemistry 42 (2003) 6805–6811; doi:10.1021/ic034085r

data_4312306
_publ_section_title
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 New \b Cis Folded Organocobalt Derivatives with a Salen-Type Ligand
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6805
_journal_page_last               6811
_journal_paper_doi               10.1021/ic034085r
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         '(C21 H24 Cl Co N2 O2),(C H4 O)'
_chemical_formula_sum            'C22 H28 Cl Co N2 O3'
_chemical_formula_weight         462.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                99.05(2)
_cell_angle_beta                 104.95(2)
_cell_angle_gamma                108.59(2)
_cell_formula_units_Z            2
_cell_length_a                   9.508(3)
_cell_length_b                   10.676(9)
_cell_length_c                   12.101(5)
_cell_measurement_reflns_used    'three frames with I>20sigma(I)'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      'not available'
_cell_measurement_theta_min      'not available'
_cell_volume                     1085.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Nonius DIP 1030 H System'
_diffrn_measurement_method       '30 frames rotation 6\% phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6717
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         4.60
_diffrn_standards_decay_%        'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_number         'not used'
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   not_absorpt_correction
_exptl_absorpt_process_details   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.086(10)
_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_ref   0.844
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          1.461
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1502P)^2^+0.5889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                2936
_reflns_number_total             3967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034085rsi20030127_110931_1.cif
_cod_data_source_block           meclsal_1
_cod_depositor_comments
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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 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        1085.6(11)
_cod_database_code               4312306