Slow relaxation of magnetization in a bis-mer-tridentate octahedral Co(ii) complex.
Sertphon, Darunee; Murray, Keith S.; Phonsri, Wasinee; Jover, Jesús; Ruiz, Eliseo; Telfer, Shane G.; Alkaş, Adil; Harding, Phimphaka; Harding, David J.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 859–867; doi:10.1039/c7dt04335j

data_7045035
_publ_section_title
;
 Slow relaxation of magnetization in a bis-mer-tridentate octahedral
 Co(ii) complex.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              859
_journal_page_last               867
_journal_paper_doi               10.1039/c7dt04335j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C20 H16 Co N6 O2, C H4 O, N O3'
_chemical_formula_sum            'C21 H20 Co N7 O6'
_chemical_formula_weight         525.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-11-13 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                96.875(7)
_cell_angle_beta                 98.442(7)
_cell_angle_gamma                101.045(7)
_cell_formula_units_Z            2
_cell_length_a                   8.4486(5)
_cell_length_b                   10.2104(7)
_cell_length_c                   12.8436(9)
_cell_measurement_reflns_used    2254
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      3.5
_cell_measurement_theta_min      72.0
_cell_volume                     1063.09(13)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Image plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_Laue_measured_fraction_full 0.872
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6524
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        58.930
_diffrn_reflns_theta_max         58.930
_diffrn_reflns_theta_min         5.927
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    6.836
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0085(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2662
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0934
_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^)+(0.1558P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1771
_reflns_number_total             2662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04335j2.cif
_cod_data_source_block           ds468-b
_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 

 Adding full bibliography for 7045035--7045036.cif.
;
_cod_database_code               7045035
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C100) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Same fragment restrains
{O1, N1, C1, N2, C2, N3, C3, C4, C5, C6, C7, C8, C9, C10} sigma for 1-2: 0.02,
1-3: 0.04
as
{O20, N20, C20, N21, C21, N22, C22, C23, C24, C25, C26, C27, C28, C29}
4. Others
 Fixed X: H100(0.534429) H10A(0.33187) H10B(0.51476) H10C(0.3835)
 Fixed Y: H100(0.058001) H10A(0.13843) H10B(0.227261) H10C(0.256499)
 Fixed Z: H100(0.214869) H10A(0.11981) H10B(0.14705) H10C(0.21997)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), N2(H2), C2(H2A), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C20(H20),
 N21(H21), C21(H21A), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'