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_7056813
_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 N2 O20 Y2'
_chemical_formula_sum            'C66 H64 Co2 N2 O20 Y2'
_chemical_formula_weight         1500.87
_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
_audit_creation_date             2017-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-13 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.477(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.481(7)
_cell_length_b                   23.401(13)
_cell_length_c                   12.163(8)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6766
_cell_measurement_theta_min      2.4856
_cell_volume                     3258(3)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0572
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21346
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.489
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8607
_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    1.530
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0661P)^2^+2.8156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5173
_reflns_number_total             5690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04022a2.cif
_cod_data_source_block           Co2Y2
_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               7056813
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H10(0.054) H8(0.053) H12(0.057) H3A(0.05) H3B(0.05) H29(0.057)
 H19(0.055) H5A(0.045) H5B(0.045) H22(0.059) H15(0.055) H33(0.057) H31(0.066)
 H26(0.061) H32(0.066) H4A(0.066) H4B(0.066) H9(0.072) H10A(0.079) H30(0.073)
 H2A(0.064) H2B(0.064) H11(0.075) H1A(0.1) H1B(0.1) H1C(0.1) H18(0.079)
 H16(0.074) H25(0.09) H17(0.081) H23(0.093) H24(0.101)
 Fixed X: H8(0.3696) H12(0.3314) H3A(0.6931) H3B(0.7888) H29(0.4321)
 H19(0.7203) H5A(0.6025) H5B(0.5821) H22(0.8227) H15(0.9025) H33(0.4208)
 H31(0.2937) H26(0.9705) H32(0.3279) H4A(0.7748) H4B(0.7871) H9(0.3056)
 H10A(0.2547) H30(0.3473) H2A(0.8212) H2B(0.6894) H11(0.2696) H1A(0.9173)
 H1B(0.9475) H1C(0.9265) H18(0.8751) H16(1.0596) H25(1.1027) H17(1.0451)
 H23(0.9546) H24(1.0914)
 Fixed Y: H8(-0.1118) H12(-0.1914) H3A(-0.0218) H3B(0.0181) H29(0.1999) H19(-
 0.1126) H5A(-0.0907) H5B(-0.0885) H22(0.1155) H15(-0.0765) H33(0.1889)
 H31(0.3268) H26(0.1615) H32(0.2755) H4A(-0.1062) H4B(-0.057) H9(-0.1926) H10A(-
 0.2722) H30(0.289) H2A(-0.0727) H2B(-0.0791) H11(-0.2728) H1A(0.0007) H1B(-
 0.0499) H1C(0.0115) H18(-0.1657) H16(-0.1281) H25(0.2173) H17(-0.1727)
 H23(0.1707) H24(0.2218)
 Fixed Z: H8(0.746) H12(0.4432) H3A(1.2805) H3B(1.2672) H29(0.6577)
 H19(0.4103) H5A(0.8145) H5B(0.9336) H22(0.7052) H15(0.7566) H33(0.9795)
 H31(0.7778) H26(1.0511) H32(0.9491) H4A(0.9888) H4B(0.9069) H9(0.8105)
 H10A(0.6921) H30(0.6321) H2A(1.2125) H2B(1.125) H11(0.5097) H1A(1.0327)
 H1B(1.1246) H1C(1.1633) H18(0.4077) H16(0.7527) H25(1.0069) H17(0.578)
 H23(0.6666) H24(0.814)
;
_shelx_res_checksum              17961
_olex2_submission_special_instructions 'No special instructions were received'