Towards understanding of lanthanide-transition metal bonding: investigations of the first Ce-Fe bonded complex.
Burns, Corey P.; Yang, Xin; Sung, Siyoung; Wofford, Joshua D.; Bhuvanesh, Nattamai S.; Hall, Michael B.; Nippe, Michael; Chemical communications (Cambridge, England) 54 (2018) 10893–10896; doi:10.1039/c8cc05243c

data_7122305
_publ_section_title
;
 Towards understanding of lanthanide-transition metal bonding:
 investigations of the first Ce-Fe bonded complex.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10893
_journal_page_last               10896
_journal_paper_doi               10.1039/c8cc05243c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C36 H30 Ce2 F6 N2 O6 S2'
_chemical_formula_sum            'C36 H30 Ce2 F6 N2 O6 S2'
_chemical_formula_weight         1044.98
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-06-29 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.9690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9043(3)
_cell_length_b                   9.2078(2)
_cell_length_c                   20.3459(6)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      30.676
_cell_measurement_theta_min      3.058
_cell_volume                     1808.15(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      110.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56087
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.054
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.681
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0490 after correction.
The Ratio of minimum to maximum transmission is 0.6444.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+1.4424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4010
_reflns_number_total             4148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05243c2.cif
_cod_data_source_block           mn_cpb_059
_cod_depositor_comments
'Adding full bibliography for 7122303--7122305.cif.'
_cod_database_code               7122305
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.808
_shelx_estimated_absorpt_t_min   0.589
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C9(H9), C17(H17), C11(H11), C15(H15), C10(H10), C12(H12), C2(H2),
 C16(H16), C4(H4), C3(H3)
;
_shelx_res_checksum              27403
_olex2_submission_special_instructions 'No special instructions were received'