Four 3d‒4f heterometallic Ln45M7 clusters protected by mixed ligands
Fan, Shen; Xu, Su-Hui; Zheng, Xiu-Ying; Yan, Zhi-Hao; Kong, Xiang-Jian; Long, La-Sheng; Zheng, Lan-Sun; CrystEngComm 20 (2018) 2120–; doi:10.1039/C8CE00173A

data_7230274
_publ_section_title
;
 Four 3d--4f heterometallic Ln45M7 clusters protected by mixed ligands
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2120
_journal_paper_doi               10.1039/C8CE00173A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C82 H416 Cl25 Gd45 Ni7 O388'
_chemical_formula_weight         15985.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-26 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.229(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.6894(10)
_cell_length_b                   36.5011(11)
_cell_length_c                   39.6432(15)
_cell_measurement_reflns_used    9187
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.6860
_cell_measurement_theta_min      3.2860
_cell_volume                     43798(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_unetI/netI     0.2542
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            187030
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.910
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.272
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9175
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             30052
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
;
_refine_diff_density_max         3.865
_refine_diff_density_min         -2.706
_refine_diff_density_rms         0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3449
_refine_ls_number_reflns         76952
_refine_ls_number_restraints     1986
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.2456
_refine_ls_R_factor_gt           0.1240
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2658
_refine_ls_wR_factor_ref         0.3184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27027
_reflns_number_total             76952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00173a2.cif
_cod_data_source_block           Gd45Ni7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

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

 Adding full bibliography for 7230273--7230276.cif.
;
_cod_database_code               7230274
_shelx_estimated_absorpt_t_min   0.429
_shelx_estimated_absorpt_t_max   0.476
_platon_gd45co7_details
;
Because of disorder, 21 ClO4- and 50 water molecules were omited per 
formula unit. This valueis calculated based upon elemental analysis data,
and TGA data.
;
_shelxl_version_number           2013-2
_shelx_res_checksum              63209