Slow magnetic relaxation in a Co(ii) octahedral-tetrahedral system formed of a [CoL3](2+) core with L = bis(diphenylphosphanoxido) methane and tetrahedral [CoBr4](2-) counter anions.
Varga, F.; Rajnák, C; Titiš, J; Moncoľ, J; Boča, R; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4148–4151; doi:10.1039/c7dt00376e

data_7042109
_publ_section_title
;
 Slow magnetic relaxation in a Co(ii) octahedral-tetrahedral system formed
 of a [CoL3](2+) core with L = bis(diphenylphosphanoxido) methane and
 tetrahedral [CoBr4](2-) counter anions.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4148
_journal_page_last               4151
_journal_paper_doi               10.1039/c7dt00376e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C75 H66 Co O6 P6, Br4 Co'
_chemical_formula_sum            'C75 H66 Br4 Co2 O6 P6'
_chemical_formula_weight         1686.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     dual
_audit_creation_date             2017-01-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-01-08 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.932(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3702(4)
_cell_length_b                   19.4278(6)
_cell_length_c                   28.5245(9)
_cell_measurement_reflns_used    44868
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.51
_cell_measurement_theta_min      2.27
_cell_volume                     7408.4(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75611
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.46
_diffrn_reflns_theta_min         2.75
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    7.661
_exptl_absorpt_correction_T_max  0.226
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       needle
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.643
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         14108
_refine_ls_number_restraints     876
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8076
_reflns_number_total             14108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00376e2.cif
_cod_data_source_block           cr62
_cod_depositor_comments
'Adding full bibliography for 7042108--7042109.cif.'
_cod_database_code               7042109
_shelx_estimated_absorpt_t_max   0.296
_shelx_estimated_absorpt_t_min   0.130
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Co2-Br1 \\sim Co2-Br2 \\sim Co2-Br3 \\sim Co2-Br4
 with sigma of 0.004
 Co2A-Br1A \\sim Co2A-Br2A \\sim Co2A-Br3A \\sim Co2A-Br4A
 with sigma of 0.004
 Br1-Br2 \\sim Br1A-Br2A \\sim Br1-Br3 \\sim Br1A-Br3A \\sim Br1-Br4 \\sim
Br1A-Br4A
 with sigma of 0.02
 Br2-Br3 \\sim Br2A-Br3A \\sim Br2-Br4 \\sim Br2A-Br4A \\sim Br3-Br4 \\sim
Br3A-Br4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Co2) = Uanis(Co2A)
Uanis(Br1) = Uanis(Br1A)
Uanis(Br2) = Uanis(Br2A)
Uanis(Br3) = Uanis(Br3A)
Uanis(Br4) = Uanis(Br4A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Co2A)=Sof(Br1A)=Sof(Br2A)=Sof(Br3A)=Sof(Br4A)=1-FVAR(1)
 Sof(Co2)=Sof(Br1)=Sof(Br2)=Sof(Br3)=Sof(Br4)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C38(H38A,H38B), C63(H63A,H63B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62), C65(H65), C66(H66), C67(H67), C68(H68),
 C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75)
;
_shelx_fab_checksum              82076
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'