Evaluation of attractive interactions in the second coordination sphere of iron complexes containing pendant amines.
Liao, Qian; Liu, Tianbiao; Johnson, Samantha I.; Klug, Christina M.; Wiedner, Eric S.; Morris Bullock, R.; DuBois, Daniel L.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4867–4878; doi:10.1039/c9dt00708c

data_7049342
_publ_section_title
;
 Evaluation of attractive interactions in the second coordination sphere
 of iron complexes containing pendant amines.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4867
_journal_page_last               4878
_journal_paper_doi               10.1039/c9dt00708c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C93 H76 B F24 Fe N4 O P4'
_chemical_formula_weight         1912.11
_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
;
2018-08-07 deposited with the CCDC.    2019-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.998(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6270(13)
_cell_length_b                   13.4966(9)
_cell_length_c                   37.960(3)
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.54
_cell_measurement_theta_min      2.21
_cell_volume                     9025.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0944
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            101148
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         1.601
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2008)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3908
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   31.543
_exptl_transmission_factor_min   2.2065
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         19136
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0550
_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^)+9.0703P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12878
_reflns_number_total             19136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00708c3.cif
_cod_data_source_block           qian4
_cod_depositor_comments
'Adding full bibliography for 7049340--7049342.cif.'
_cod_original_cell_volume        9025.3(11)
_cod_database_code               7049342
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2013-2
_shelx_res_checksum              57069