Stable Fe(ii)-based coordination polymers: synthesis, structural diversity and catalytic applications in homo-coupling reactions.
Wu, Qiong; Han, Yanbing; Shao, Zhichao; Li, Junxia; Hou, Hongwei; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8063–8069; doi:10.1039/c8dt01839a

data_7046581
_publ_section_title
;
 Stable Fe(ii)-based coordination polymers: synthesis, structural
 diversity and catalytic applications in homo-coupling reactions.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8063
_journal_page_last               8069
_journal_paper_doi               10.1039/c8dt01839a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C77 H85 Fe3 N41 O S5'
_chemical_formula_weight         1928.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-03 deposited with the CCDC.
2018-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 134.258(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.848(13)
_cell_length_b                   17.081(3)
_cell_length_c                   16.644(3)
_cell_measurement_reflns_used    7683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8884
_cell_measurement_theta_min      1.6860
_cell_volume                     4856(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14796
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.385
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9553
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 2058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         8294
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+1.0273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1473
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                6843
_reflns_number_total             8294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01839a2.cif
_cod_data_source_block           a_sq_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7046579--7046581.cif.'
_cod_database_code               7046581
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              44710
_shelx_fab_checksum              47109