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_7048591
_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            'C19 H27 Cl2 Fe N5 O'
_chemical_formula_weight         468.20
_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-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                 100.349(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5537(6)
_cell_length_b                   11.6440(6)
_cell_length_c                   17.9699(10)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.796
_cell_measurement_theta_min      2.447
_cell_volume                     2172.3(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40442
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.831
_diffrn_reflns_theta_min         2.447
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
Final wR2(int)= 0.0928. The ratio of minimum to maximun
transmission is 0.6022.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0756P)^2^+7.2943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4705
_reflns_number_total             5640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04689a2.cif
_cod_data_source_block           '[Fe(II)(mepOH)Cl]Cl'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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 7048585--7048591.cif.
;
_cod_database_code               7048591
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.908
_shelx_res_checksum              7227