Iron(II) Bis-CNN Pincer Complex-Catalyzed Cyclic Carbonate Synthesis at Room Temperature
Chen, Fei; Liu, Ning; Dai, Bin; ACS Sustainable Chemistry & Engineering 5 (2017) 9065–; doi:10.1021/acssuschemeng.7b01990

data_4517015
_publ_section_title
;
 Iron(II) Bis-CNN Pincer Complex-Catalyzed Cyclic Carbonate Synthesis at
 Room Temperature
;
_journal_issue                   10
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              9065
_journal_paper_doi               10.1021/acssuschemeng.7b01990
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C36 H34 Fe I2 N10'
_chemical_formula_weight         916.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.516(5)
_cell_length_b                   19.233(6)
_cell_length_c                   23.482(7)
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.34
_cell_volume                     7911(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46209
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.332
_diffrn_reflns_theta_min         1.796
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0857
_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^)+(0.1254P)^2^+146.5626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4554
_reflns_number_total             7118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc7b01990_si_002.cif
_cod_data_source_block           1_sq
_cod_database_code               4517015
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.717
_shelx_res_checksum              46048
_shelx_hkl_checksum              47107
_shelx_fab_checksum              18186