Synthesis and characterization of aminopyridine iron(ii) chloride catalysts for isoprene polymerization: sterically controlled monomer enchainment.
Jing, Chuyang; Wang, Liang; Mahmood, Qaiser; Zhao, Mengmeng; Zhu, Guangqian; Zhang, Xianhui; Wang, Xiaowu; Wang, Qinggang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7862–7874; doi:10.1039/c9dt00452a

data_7701594
_publ_section_title
;
 Synthesis and characterization of aminopyridine iron(ii) chloride
 catalysts for isoprene polymerization: sterically controlled monomer
 enchainment.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7862
_journal_page_last               7874
_journal_paper_doi               10.1039/c9dt00452a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C14 H16 Cl2 Fe N2'
_chemical_formula_weight         339.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-01 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.7610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0439(7)
_cell_length_b                   13.0684(11)
_cell_length_c                   16.9522(12)
_cell_measurement_reflns_used    2804
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.842
_cell_measurement_theta_min      2.403
_cell_volume                     1560.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0292
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7388
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_min         2.403
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.6252
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0444P)^2^+0.2685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2052
_reflns_number_total             2760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00452a2.cif
_cod_data_source_block           1884671
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7701594
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.625
_shelx_res_checksum              93814