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_7056814
_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 Gd2 N2 O20'
_chemical_formula_sum            'C66 H64 Co2 Gd2 N2 O20'
_chemical_formula_weight         1637.55
_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     dual
_audit_creation_date             2017-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-12-13 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.724(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.454(5)
_cell_length_b                   23.648(9)
_cell_length_c                   12.216(5)
_cell_measurement_reflns_used    9324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5243
_cell_measurement_theta_min      2.0149
_cell_volume                     3294(2)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1013
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21016
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.152
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5208
_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    1.651
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5735
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4928
_reflns_number_total             5735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04022a2.cif
_cod_data_source_block           Co2Gd2
_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               7056814
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H10(0.054) H3A(0.046) H3B(0.046) H22(0.057) H5A(0.051) H5B(0.051)
 H24(0.066) H29(0.057) H26(0.055) H33(0.059) H12(0.055) H15(0.051) H19(0.057)
 H8(0.054) H2A(0.073) H2B(0.073) H25(0.068) H1A(0.117) H1B(0.117) H1C(0.117)
 H23(0.073) H16(0.072) H4A(0.077) H4B(0.077) H18(0.072) H11(0.073) H10A(0.081)
 H9(0.073) H30(0.086) H32(0.082) H17(0.079) H31(0.099)
 Fixed X: H10(0.5699) H3A(0.6069) H3B(0.5832) H22(0.4357) H5A(0.6947)
 H5B(0.7905) H24(0.3004) H29(0.8268) H26(0.4205) H33(0.9724) H12(0.7151)
 H15(0.6331) H19(0.673) H8(0.9099) H2A(0.7788) H2B(0.7914) H25(0.3305)
 H1A(0.9183) H1B(0.9514) H1C(0.9323) H23(0.3511) H16(0.6942) H4A(0.8233)
 H4B(0.6912) H18(0.7346) H11(0.8653) H10A(1.0401) H9(1.0616) H30(0.957)
 H32(1.103) H17(0.7464) H31(1.0965)
 Fixed Y: H10(0.0285) H3A(-0.0908) H3B(-0.0889) H22(0.1998) H5A(-0.0195)
 H5B(0.0201) H24(0.3263) H29(0.1157) H26(0.1878) H33(0.1629) H12(-0.1099)
 H15(0.1131) H19(0.1925) H8(-0.0804) H2A(-0.1045) H2B(-0.0566) H25(0.2755)
 H1A(0.0009) H1B(-0.0489) H1C(0.0121) H23(0.2884) H16(0.1937) H4A(-0.0704) H4B(-
 0.0766) H18(0.2727) H11(-0.1628) H10A(-0.173) H9(-0.1329) H30(0.1725)
 H32(0.2179) H17(0.2732) H31(0.2225)
 Fixed Z: H10(1.1515) H3A(0.8182) H3B(0.9351) H22(0.6582) H5A(1.2834)
 H5B(1.2699) H24(0.7784) H29(0.7116) H26(0.9767) H33(1.0562) H12(0.4118)
 H15(0.2522) H19(0.5542) H8(0.7584) H2A(0.9971) H2B(0.9143) H25(0.948)
 H1A(1.0315) H1B(1.124) H1C(1.163) H23(0.6323) H16(0.188) H4A(1.2167)
 H4B(1.1285) H18(0.4909) H11(0.3997) H10A(0.5639) H9(0.7458) H30(0.6721)
 H32(1.0157) H17(0.309) H31(0.8255)
;
_shelx_res_checksum              95509
_olex2_submission_special_instructions 'No special instructions were received'