O-H and (CO)N-H bond weakening by coordination to Fe(ii).
Resa, Sandra; Millán, Alba; Fuentes, Noelia; Crovetto, Luis; Luisa Marcos, M.; Lezama, Luis; Choquesillo-Lazarte, Duane; Blanco, Victor; Campaña, Araceli G; Cárdenas, Diego J; Cuerva, Juan M.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2179–2189; doi:10.1039/c8dt04689a

data_7048586
_publ_section_title
;
 O-H and (CO)N-H bond weakening by coordination to Fe(ii).
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2179
_journal_page_last               2189
_journal_paper_doi               10.1039/c8dt04689a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C16 H22 Cl2 Fe N4'
_chemical_formula_weight         397.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-11-23 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1995(7)
_cell_length_b                   8.0887(5)
_cell_length_c                   15.0900(8)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.255
_cell_measurement_theta_min      2.898
_cell_volume                     1733.17(16)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.37A'
_computing_molecular_graphics    'USCF Chimera 1.10.1 and Ortep3'
_computing_publication_material  'WINGX CIF Routines'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30851
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.380
_diffrn_reflns_theta_min         2.700
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0335 after correction.
The Ratio of minimum to maximum transmission is 0.8492.
;
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0278P)^2^+0.6275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4449
_reflns_number_total             5484
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04689a2.cif
_cod_data_source_block           "'Fe(II)(mep)Cl2'"
_cod_depositor_comments
'Adding full bibliography for 7048585--7048591.cif.'
_cod_database_code               7048586
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              84113