Guest encapsulations in non-porous crystals of fully fluorinated dinuclear metal complexes with the M<sub>2</sub>O<sub>2</sub> core (M = Fe<sup>3+</sup>, Co<sup>2+</sup>, Ni<sup>2+</sup>).
Gonda, Ryu; Rzeznicka, Izabela I.; Kinoshita, Yuki; Uchida, Sayaka; Hori, Akiko; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9062–9066; doi:10.1039/c9dt01380f

data_7700163
_publ_section_title
;
 Guest encapsulations in non-porous crystals of fully fluorinated
 dinuclear metal complexes with the M<sub>2</sub>O<sub>2</sub> core (M =
 Fe<sup>3+</sup>, Co<sup>2+</sup>, Ni<sup>2+</sup>).
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9062
_journal_page_last               9066
_journal_paper_doi               10.1039/c9dt01380f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C62 H10 F40 Fe2 O10, C8 H10'
_chemical_formula_sum            'C70 H20 F40 Fe2 O10'
_chemical_formula_weight         1892.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-01 deposited with the CCDC.    2019-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                93.903(5)
_cell_angle_beta                 108.901(5)
_cell_angle_gamma                95.072(5)
_cell_formula_units_Z            1
_cell_length_a                   10.4539(18)
_cell_length_b                   12.401(2)
_cell_length_c                   14.275(3)
_cell_measurement_reflns_used    221
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.1168
_cell_measurement_theta_min      1.6604
_cell_volume                     1734.7(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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      100
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15360
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.358
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0161P)^2^+2.3300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4213
_reflns_number_total             6003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01380f2.cif
_cod_data_source_block           180705a1_a
_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.

'_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 7700160--7700167.cif.
;
_cod_original_cell_volume        1734.8(5)
_cod_database_code               7700163
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              7537