Targeted replacement: systematic studies of dodecanuclear {MLn} coordination clusters (M = Cr, Co; Ln = Dy, Y).
Chen, Sihuai; Mereacre, Valeriu; Zhao, Zhiying; Zhang, Wanwan; Zhang, Mengsi; He, Zhangzhen; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7456–7462; doi:10.1039/c8dt01289j

data_7046209
_publ_section_title
;
 Targeted replacement: systematic studies of dodecanuclear {MLn}
 coordination clusters (M = Cr, Co; Ln = Dy, Y).
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7456
_journal_page_last               7462
_journal_paper_doi               10.1039/c8dt01289j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C176 H222 Co6 Dy6 N6 O52, 2(H2 O), 2(C2 H3 N)'
_chemical_formula_sum            'C180 H232 Co6 Dy6 N8 O54'
_chemical_formula_weight         4700.30
_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             2017-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-03-28 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                75.951(7)
_cell_angle_beta                 79.292(7)
_cell_angle_gamma                74.923(6)
_cell_formula_units_Z            1
_cell_length_a                   16.305(4)
_cell_length_b                   17.284(3)
_cell_length_c                   18.521(4)
_cell_measurement_reflns_used    10699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6726
_cell_measurement_theta_min      2.1921
_cell_volume                     4847.0(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40972
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.480
_exptl_absorpt_coefficient_mu    2.859
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2358
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         16893
_refine_ls_number_restraints     1556
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0471P)^2^+8.1288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14320
_reflns_number_total             16893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01289j2.cif
_cod_data_source_block           Co6Dy6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046208--7046209.cif.
;
_cod_original_cell_volume        4847.2(17)
_cod_database_code               7046209
_shelx_shelxl_version_number     2014/7
_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,H) groups
2. Restrained distances
 H27B-O24
 1.95 with sigma of 0.02
 C89-C90
 1.46 with sigma of 0.02
 O2-H2
 0.85 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 O3-H3
 0.85 with sigma of 0.01
 O4-H4
 0.85 with sigma of 0.01
 O7-H1
 2.9 with sigma of 0.02
 O25-H2
 2.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C65 \\sim C33 \\sim C73 \\sim C4 \\sim C79 \\sim C17 \\sim C12 \\sim C20 \\sim
C34 \\sim C11 \\sim C74 \\sim C35 \\sim C49 \\sim C25 \\sim C26 \\sim C31 \\sim
C66 \\sim C41 \\sim C36 \\sim C40 \\sim C71 \\sim C78 \\sim C70 \\sim C18 \\sim
C1 \\sim C3 \\sim C2 \\sim C69 \\sim C58 \\sim C75 \\sim C19 \\sim C80 \\sim
C67 \\sim C9 \\sim C37 \\sim C5 \\sim C10 \\sim C43 \\sim C68 \\sim C27 \\sim
C62 \\sim C76 \\sim C13 \\sim C50 \\sim C47 \\sim C21 \\sim C63 \\sim C81 \\sim
C30 \\sim C42 \\sim C77 \\sim C55 \\sim C32 \\sim C44 \\sim C61 \\sim C51 \\sim
C6 \\sim C72 \\sim C83 \\sim C38 \\sim C87 \\sim C39 \\sim C82 \\sim C64 \\sim
C54 \\sim C46 \\sim C15 \\sim C88 \\sim C29 \\sim C52 \\sim C59 \\sim C28 \\sim
C86 \\sim C60 \\sim C22 \\sim C48 \\sim C84 \\sim C45 \\sim C8 \\sim C53 \\sim
C7 \\sim C85 \\sim C57 \\sim C14 \\sim C23 \\sim C24 \\sim C16 \\sim C56 \\sim
C90 \\sim C89: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
4.a Free rotating group:
 O27(H27A,H27B)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C17(H17A,H17B), C12(H12A,H12B), C20(H20A,H20B), C11(H11A,H11B),
 C18(H18A,H18B), C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B), C19(H19A,H19B), C9(H9A,
 H9B), C5(H5A,H5B), C10(H10A,H10B), C13(H13A,H13B), C21(H21A,H21B), C6(H6A,H6B),
  C15(H15A,H15B), C22(H22A,H22B), C7(H7A,H7B), C14(H14A,H14B), C23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C79(H79), C35(H35), C31(H31), C40(H40), C71(H71), C70(H70), C69(H69),
 C75(H75), C67(H67), C43(H43), C27(H27), C62(H62), C76(H76), C47(H47), C63(H63),
  C77(H77), C55(H55), C44(H44), C61(H61), C51(H51), C83(H83), C38(H38),
 C87(H87), C39(H39), C54(H54), C29(H29), C59(H59), C28(H28), C86(H86), C45(H45),
  C53(H53), C85(H85)
4.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C37(H37A,H37B,H37C), C32(H32A,H32B,H32C), C72(H72A,H72B,
 H72C), C64(H64A,H64B,H64C), C88(H88A,H88B,H88C), C48(H48A,H48B,H48C), C8(H8A,
 H8B,H8C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C56(H56A,H56B,H56C),
 C90(H90A,H90B,H90C)
;
_shelx_res_checksum              98872
_olex2_submission_special_instructions 'No special instructions were received'