Magnetism behaviours dominated by the interplay of magnetic anisotropy and exchange coupling in local Co discs.
Yang, En-Cui; Liu, Zhong-Yi; Zhang, Lei; Yang, Na; Zhao, Xiao-Jun; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8134–8141; doi:10.1039/c6dt00010j

data_7038962
_publ_section_title
;
 Magnetism behaviours dominated by the interplay of magnetic anisotropy
 and exchange coupling in local Co discs.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8134
_journal_page_last               8141
_journal_paper_doi               10.1039/c6dt00010j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'0.5(C188 H166.8 Co28 N40 O104), 4(H2 O), 2(C2 H6 O), O1'
_chemical_formula_sum            'C98 H106 Co14 N20 O59'
_chemical_formula_weight         3333.04
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-02-25
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-04 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.7810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6698(6)
_cell_length_b                   22.0425(10)
_cell_length_c                   20.5781(9)
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.29
_cell_volume                     5870.4(5)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37104
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         1.395
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.8039.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       block
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.068
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         14438
_refine_ls_number_restraints     915
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0675P)^2^+20.1265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10833
_reflns_number_total             14438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00010j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7038962--7038963.cif.'
_cod_database_code               7038962
_shelx_estimated_absorpt_t_max   0.778
_shelx_estimated_absorpt_t_min   0.711
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O25-H25
 0.85 with sigma of 0.01
 O24-H24 = O23-H23 = O22-H22 = O21-H21
 0.82 with sigma of 0.01
 C46B-C45
 1.53 with sigma of 0.01
 O25-C45
 1.45 with sigma of 0.01
 C46-C45
 1.53 with sigma of 0.01
 Co2-H25
 2.768019 with sigma of 0.02
 C45-H25
 1.926813 with sigma of 0.02
 C14-C10 \\sim C1AA-C0AA
 with sigma of 0.02
 O1-C0AA \\sim O1-C10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O29A) = Uanis(O29B)
Uanis(C46B) = Uanis(C46)
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
 Fixed Sof: H45A(0.85) H45B(0.85) C46(0.85) H46A(0.85) H46B(0.85) H46C(0.85)
 O29A(0.7) H29A(0.7) H29B(0.7) H1A(0.75) H1B(0.25) H2B(0.5) C0AA(0.75)
 H0AA(0.75) H0AB(0.75) C1AA(0.75) H1AA(0.75) H1AB(0.75) H1AC(0.75) C50(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5) C10(0.25) H10C(0.25) H10D(0.25) C14(0.25)
 H14A(0.25) H14B(0.25) H14C(0.25) C49(0.5) H49A(0.5) H49B(0.5) O50'(0.35)
 O49'(0.15) O29B(0.3) H29C(0.3) H29D(0.3) C46B(0.15) H46D(0.15) H46E(0.15)
 H46F(0.15)
6.a Riding coordinates:
 O29A(H29A,H29B), O29B(H29C,H29D)
6.b Free rotating group:
 O28(H28A,H28B)
6.c Rotating group:
 O2(H2A,H2B)
6.d Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C0AA(H0AA,H0AB), C10(H10C,H10D), C49(H49A,H49B)
6.e Me refined with riding coordinates:
 C1AA(H1AA,H1AB,H1AC), C14(H14A,H14B,H14C)
6.f Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C3AA(H3AA), C4AA(H4AA), C16(H16), C17(H17), C18(H18),
 C22(H22A), C24(H24A), C25(H25A), C26(H26), C30(H30), C32(H32), C33(H33),
 C34(H34), C38(H38), C40(H40), C41(H41), C42(H42)
6.g Tetrahedral OH refined with riding coordinates:
 O1(H1A), O1(H1B)
6.h X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B), N9(H9A,H9B), N10(H10A,H10B)
6.i Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C46B(H46D,H46E,H46F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'