A family of planar hexanuclear CoLn clusters with lucanidae-like arrangement and single-molecule magnet behavior.
Li, Qipeng; Peng, Yan; Qian, Jinjie; Yan, Tong; Du, Lin; Zhao, Qihua; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12880–12887; doi:10.1039/c9dt02103e

data_7700652
_publ_section_title
;
 A family of planar hexanuclear CoLn clusters with lucanidae-like
 arrangement and single-molecule magnet behavior.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12880
_journal_page_last               12887
_journal_paper_doi               10.1039/c9dt02103e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C64 H82 Co4 Gd2 N18 O18, 2(C2 H3 O2), 20[H2O]'
_chemical_formula_sum            'C68 H88 Co4 Gd2 N18 O22'
_chemical_formula_weight         2059.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-22 deposited with the CCDC.    2019-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.219(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.521(2)
_cell_length_b                   15.1850(5)
_cell_length_c                   24.2071(15)
_cell_measurement_reflns_used    10488
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4895
_cell_measurement_theta_min      2.8695
_cell_volume                     9884.9(10)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2018)'
_computing_structure_solution    'ShelXL (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37508
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.683
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Red Brown'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.686
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11231
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+25.2141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9207
_reflns_number_total             11231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02103e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7700649--7700652.cif.'
_cod_original_cell_volume        9885.0(10)
_cod_database_code               7700652
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.657
_shelx_estimated_absorpt_t_min   0.732
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O6 \\sim C32: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Riding coordinates:
 O8(H8A,H8B)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C23(H23A,H23B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
3.c Me refined with riding coordinates:
 C34(H34A,H34B,H34C)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28)
3.e Tetrahedral OH refined with riding coordinates:
 O3(H3A), O6(H6A), O9(H9A)
;
_shelx_res_checksum              16528
_shelx_fab_checksum              87589
_olex2_submission_special_instructions 'No special instructions were received'