Transition metal complexes of a versatile polyalkoxy oxazolidine-based ligand derived from in situ cyclization.
Saleem, Ayaan; Kobielska, Paulina A.; Harms, Klaus; Katsikogianni, Maria G.; Telford, Richard; Novitchi, Ghenadie; Nayak, Sanjit; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6156–6165; doi:10.1039/c7dt04634k

data_7046012
_publ_section_title
;
 Transition metal complexes of a versatile polyalkoxy oxazolidine-based
 ligand derived from in situ cyclization.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6156
_journal_page_last               6165
_journal_paper_doi               10.1039/c7dt04634k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C76 H70 Fe4 N10 O21, 2(N O3), 2(C2 H3 N)'
_chemical_formula_sum            'C80 H76 Fe4 N14 O27'
_chemical_formula_weight         1888.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-03-24 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                83.424(4)
_cell_angle_beta                 81.197(5)
_cell_angle_gamma                69.805(4)
_cell_formula_units_Z            1
_cell_length_a                   11.9096(6)
_cell_length_b                   12.5269(7)
_cell_length_c                   17.0352(10)
_cell_measurement_reflns_used    4782
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.6614
_cell_measurement_theta_min      3.7681
_cell_volume                     2351.9(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       APEX2
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'PLATON/SQUEEZE (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'BRUKER APEX2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.1347
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10875
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         2.631
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.522
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            'black / dark red'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         7709
_refine_ls_number_restraints     895
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0702
_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^)+(0.0967P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4968
_reflns_number_total             7709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04634k2.cif
_cod_data_source_block           cmpd_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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 7046012--7046017.cif.
;
_cod_database_code               7046012
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.124
_shelx_estimated_absorpt_t_max   0.271
_shelx_res_checksum              12106
_shelx_fab_checksum              33749