Inspiration from old molecules: field-induced slow magnetic relaxation in three air-stable tetrahedral cobalt(II) compounds
Fen Yang; Qi Zhou; Yiquan Zhang; Guang Zeng; Guanghua Li; Zhan Shi; Bingwu Wang; Shouhua Feng; Chem.Commun. 49 (2013) 5289–; doi:10.1039/c3cc00277b

data_7109346
_publ_section_title
;
 Inspiration from old molecules: field-induced slow magnetic relaxation in
 three air-stable tetrahedral cobalt(II) compounds
;
_journal_name_full               Chem.Commun.
_journal_page_first              5289
_journal_paper_doi               10.1039/c3cc00277b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C36 H28 Cl2 Co O P2'
_chemical_formula_sum            'C36 H28 Cl2 Co O P2'
_chemical_formula_weight         668.35
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 122.107(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6119(7)
_cell_length_b                   19.3669(15)
_cell_length_c                   18.2530(14)
_cell_measurement_reflns_used    6126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.69
_cell_volume                     3477.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19458
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.4281
_exptl_absorpt_correction_T_min  0.3175
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'black brown'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
The Platon SQUEEZE procedure was applied to recover 128 electrons per
unit cell in one void (total volume 440 ^A^3); that is 32 electrons
per formula unit. Lattice solvent acetonitrile molecules (22 electrons/CH3CN)
were present, and the electrons recovered by SQUEEZE have been assigned
as 1.5 acetonitrile molecules per formula unit. These water molecules have
been included in the formula for the calculation of intensive
properties.
;
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                4135
_reflns_number_total             6126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc00277b.txt
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_cell_volume        3477.0(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109346