Metallopolymers in minutes via organocatalysis at room temperature
Oberle, Kjersti G.; Whitman, Elizabeth L.; Jolly, Charles S.; Webster, Katherine A.; Marx, Benjamin S.; Howard, Christopher M.; Hanger, Clara A.; Ramey, Erin E.; Zou, Yutong; Lowe, Jared C.; Turlington, Mark; Turlington, Christopher R.; Polymer Chemistry 13 (2022) 4747–4751; doi:10.1039/D2PY00747A

data_1567393
_publ_section_title
;
 Metallopolymers in minutes via organocatalysis at room temperature
;
_journal_issue                   33
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4747
_journal_page_last               4751
_journal_paper_doi               10.1039/D2PY00747A
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C20 H24 Fe O6'
_chemical_formula_weight         416.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-08 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.030(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.6729(18)
_cell_length_b                   5.8345(3)
_cell_length_c                   19.1590(10)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.4042
_cell_measurement_theta_min      2.4447
_cell_volume                     3725.1(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1231(H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66968
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.090
_diffrn_reflns_theta_min         1.833
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.2231
_exptl_absorpt_correction_T_min  0.1553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         16862
_refine_ls_number_restraints     1169
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0295P)^2^+2.0271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16007
_reflns_number_total             16862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2py00747a2.cif
_cod_data_source_block           KO_152_0m
_cod_depositor_comments          'Adding full bibliography for 1567393.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1567393
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.724
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              9186