Iron(II) Complexes Supported by Pyrazolyl-Substituted Cyclopentadienyl Ligands: Synthesis and Characterization
Rungthanaphatsophon, Pokpong; Rath, Nigam; Neely, Jamie; Dalton Transactions  (2022) –; doi:10.1039/D2DT00199C

data_7709588
_publ_section_title
;
 Iron(II) Complexes Supported by Pyrazolyl-Substituted Cyclopentadienyl
 Ligands: Synthesis and Characterization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00199C
_journal_year                    2022
_chemical_formula_moiety         'C37 H45 Fe N7'
_chemical_formula_sum            'C37 H45 Fe N7'
_chemical_formula_weight         643.65
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-06 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.840(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8020(7)
_cell_length_b                   10.9200(4)
_cell_length_c                   18.9400(7)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      75.44
_cell_measurement_theta_min      4.70
_cell_volume                     3341.3(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      104(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55470
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.044
_diffrn_reflns_theta_min         2.735
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_T_max  0.6882
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0884P)^2^+1.3209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5561
_reflns_number_total             6858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00199c2.cif
_cod_data_source_block           n1320
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709588
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.585
_shelx_estimated_absorpt_t_max   0.841
_shelx_res_checksum              59378
_shelx_hkl_checksum              58293