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_7046208
_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         'C160 H190 Cr6 Dy6 N6 O52, 2(H2 O)'
_chemical_formula_sum            'C160 H194 Cr6 Dy6 N6 O54'
_chemical_formula_weight         4352.20
_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             2017-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-08 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.41
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.998
_cell_length_b                   16.991
_cell_length_c                   34.268
_cell_measurement_reflns_used    27405
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5359
_cell_measurement_theta_min      2.9390
_cell_volume                     18250.786
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0703
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            62593
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.940
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8672
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         16059
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0336P)^2^+46.1481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13649
_reflns_number_total             16059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01289j2.cif
_cod_data_source_block           Cr6Dy6
_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        18251.7
_cod_database_code               7046208
_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
 O1-H1
 0.85 with sigma of 0.01
 O2-H2
 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
 H1-O26
 3.4 with sigma of 0.02
 H3-O24
 1.9 with sigma of 0.02
 H4-O16
 3 with sigma of 0.02
3.a Free rotating group:
 O27(H27C,H27D)
3.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C16(H16A,H16B),
 C17(H17A,H17B), C24(H24A,H24B), C3(H3A,H3B), C18(H18A,H18B), C27(H27A,H27B),
 C26(H26A,H26B), C25(H25A,H25B)
3.c Aromatic/amide H refined with riding coordinates:
 C45(H45), C52(H52), C55(H55), C36(H36), C41(H41), C59(H59), C48(H48),
 C15(H15), C49(H49), C11(H11), C50(H50), C34(H34), C62(H62), C51(H51), C56(H56),
  C69(H69), C44(H44), C42(H42), C38(H38), C80(H80), C57(H57), C58(H58),
 C65(H65), C43(H43), C37(H37), C35(H35), C12(H12), C14(H14), C13(H13), C64(H64),
  C63(H63), C66(H66), C70(H70), C79(H79), C77(H77), C76(H76), C78(H78),
 C73(H73), C71(H71), C72(H72)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C21(H21A,H21B,H21C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C),
 C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C22(H22A,H22B,H22C), C31(H31A,H31B,
 H31C), C29(H29A,H29B,H29C)
;
_shelx_res_checksum              25049
_shelx_fab_checksum              63100
_olex2_submission_special_instructions 'No special instructions were received'