Lanthanide clusters of phenanthroline containing a pyridine-pyrazole based ligand: magnetism and cell imaging.
De, Avik; Bala, Sukhen; Saha, Sayan; Das, Krishna Sundar; Akhtar, Sohel; Adhikary, Amit; Ghosh, Arijit; Huang, Guo-Zhang; Chowdhuri, Srijita Paul; Das, Benu Brata; Tong, Ming-Liang; Mondal, Raju; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3593–3609; doi:10.1039/d0dt04122j

data_7706681
_publ_section_title
;
 Lanthanide clusters of phenanthroline containing a pyridine-pyrazole
 based ligand: magnetism and cell imaging.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3593
_journal_page_last               3609
_journal_paper_doi               10.1039/d0dt04122j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C70 H54 Gd3 N31 O21'
_chemical_formula_weight         2137.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-21 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.418(2)
_cell_length_b                   35.298(3)
_cell_length_c                   13.7654(9)
_cell_measurement_reflns_used    19356
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.049
_cell_measurement_theta_min      2.362
_cell_volume                     15751.6(19)
_computing_cell_refinement       'Bruker APEX-3'
_computing_data_collection       'Bruker APEX-3'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54794
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.997
_diffrn_reflns_theta_min         2.308
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  1.00000000
_exptl_absorpt_correction_T_min  0.68247588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1351 before correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             8408
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.150
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Flack x determined using 4323 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         12497
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0423P)^2^+2.3493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                10460
_reflns_number_total             12497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04122j2.cif
_cod_data_source_block           Phen-Gd
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706680--7706682.cif.
;
_cod_original_cell_volume        15751.9(19)
_cod_database_code               7706681
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.5094
_shelx_estimated_absorpt_t_max   0.7464
_shelx_res_checksum              79624