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_7049341
_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            'C67 H73 Cl Fe N4 P4'
_chemical_formula_weight         1149.47
_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     direct
_atom_sites_solution_secondary   difmap
_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                 100.643(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1080(10)
_cell_length_b                   12.9961(6)
_cell_length_c                   21.7498(10)
_cell_measurement_reflns_used    9145
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.24
_cell_volume                     5863.8(5)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            114588
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.235
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3506
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS,Bruker(2008)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         17005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+1.2826P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12447
_reflns_number_total             17005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00708c3.cif
_cod_data_source_block           try
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049340--7049342.cif.
;
_cod_database_code               7049341
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.947
_shelxl_version_number           2013-2
_shelx_res_checksum              65472