Synthesis, structures and magnetic properties of linear {CoII2LnIII2} coordination clusters
Chen, Sihuai; Mereacre, Valeriu; Zhao, Zhiying; Zhang, Wanwan; He, Zhangzhen; New Journal of Chemistry 42 (2018) 1284–; doi:10.1039/C7NJ04022A

data_7056812
_publ_section_title
;
 Synthesis, structures and magnetic properties of linear {CoII2LnIII2}
 coordination clusters
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1284
_journal_paper_doi               10.1039/C7NJ04022A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C66 H64 Co2 Dy2 N2 O20'
_chemical_formula_sum            'C66 H64 Co2 Dy2 N2 O20'
_chemical_formula_weight         1648.05
_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             2017-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2017-12-13 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.435(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.513(2)
_cell_length_b                   23.560(4)
_cell_length_c                   12.192(2)
_cell_measurement_reflns_used    10577
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      2.0154
_cell_volume                     3297.8(9)
_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
;
????
;
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -118.0000 - 62.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 50.1411
              2theta: -27.5896
scan:
    Number of images: 280
               Slice: -118.0000 - 22.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 50.1411
              2theta: -27.5896
scan:
    Number of images: 160
               Slice: -118.0000 - -38.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 50.1411
              2theta: -27.5896
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
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_diffrn_measurement_device_type
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Saturn724+ (2x2 bin mode)
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_diffrn_measurement_method       CCD_Profile_fitting
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_diffrn_orient_matrix_UB_11      0.0498
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_diffrn_orient_matrix_UB_13      -0.0738
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_diffrn_orient_matrix_UB_22      -0.0064
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_diffrn_orient_matrix_UB_33      -0.0413
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.511
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    2.808
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.901
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0431P)^2^+2.8400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6219
_reflns_number_total             6676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04022a2.cif
_cod_data_source_block           Co2Dy2
_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 7056812--7056814.cif.
;
_cod_database_code               7056812
_shelx_shelxl_version_number     2014/7
_diffrn_number_total             7681
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.054) H4(0.075) H5(0.078) H6(0.072) H7(0.056) H10(0.051)
 H11(0.07) H12(0.078) H13(0.076) H14(0.056) H16(0.056) H18(0.055) H19(0.065)
 H20(0.064) H21(0.069) H24(0.059) H25(0.089) H26(0.097) H27(0.085) H28(0.059)
 H29A(0.061) H29B(0.061) H30A(0.043) H30B(0.043) H31A(0.062) H31B(0.062)
 H32A(0.049) H32B(0.049) H33A(0.097) H33B(0.097) H33C(0.097)
 Fixed X: H3(0.7186) H4(0.8708) H5(1.0417) H6(1.0594) H7(0.9059) H10(0.6311)
 H11(0.6959) H12(0.7461) H13(0.7333) H14(0.6701) H16(0.4317) H18(0.4206)
 H19(0.3279) H20(0.2958) H21(0.3493) H24(0.824) H25(0.955) H26(1.0942)
 H27(1.1036) H28(0.9715) H29A(0.7771) H29B(0.7878) H30A(0.6031) H30B(0.5835)
 H31A(0.82) H31B(0.6885) H32A(0.6952) H32B(0.7897) H33A(0.9172) H33B(0.9476)
 H33C(0.9317)
 Fixed Y: H3(-0.1121) H4(-0.1647) H5(-0.1729) H6(-0.1303) H7(-0.0777)
 H10(0.113) H11(0.1929) H12(0.2727) H13(0.2721) H14(0.1918) H16(0.2)
 H18(0.1885) H19(0.2751) H20(0.3263) H21(0.289) H24(0.1153) H25(0.1719)
 H26(0.2215) H27(0.217) H28(0.1616) H29A(-0.1057) H29B(-0.0566) H30A(-0.0913)
 H30B(-0.0886) H31A(-0.0727) H31B(-0.0778) H32A(-0.0205) H32B(0.019)
 H33A(0.0065) H33B(-0.0503) H33C(0.0058)
 Fixed Z: H3(0.4112) H4(0.4045) H5(0.571) H6(0.7492) H7(0.7567) H10(0.2527)
 H11(0.1898) H12(0.309) H13(0.4909) H14(0.5569) H16(0.6562) H18(0.9788)
 H19(0.9485) H20(0.7772) H21(0.6322) H24(0.708) H25(0.6685) H26(0.8189)
 H27(1.011) H28(1.0531) H29A(0.9892) H29B(0.9072) H30A(0.816) H30B(0.9352)
 H31A(1.2131) H31B(1.1251) H32A(1.283) H32B(1.2672) H33A(1.0392) H33B(1.112)
 H33C(1.173)
;
_shelx_res_checksum              11632
_olex2_submission_special_instructions 'No special instructions were received'