Four-coordinate iron complexes bearing α-diimine ligands: efficient catalysts for Atom Transfer Radical Polymerisation (ATRP)
Gibson, Vernon C.; O'Reilly, Rachel K.; Reed, Warren; Wass, Duncan F.; White, Andrew J. P.; Williams, David J.; Chemical Communications  (2002) 1850–1851; doi:10.1039/b204510a

data_7114512
_publ_section_title
;
 Four-coordinate iron complexes bearing \a-diimine ligands: efficient
 catalysts for Atom Transfer Radical Polymerisation (ATRP)
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1850
_journal_page_last               1851
_journal_paper_doi               10.1039/b204510a
_journal_year                    2002
_chemical_formula_sum            'C14 H24 Cl2 Fe N2'
_chemical_formula_weight         347.10
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.501(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.028(3)
_cell_length_b                   6.768(2)
_cell_length_c                   20.069(5)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      11.15
_cell_volume                     1734.0(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1221
_diffrn_reflns_theta_max         59.92
_diffrn_reflns_theta_min         4.50
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.712
_exptl_absorpt_correction_T_max  0.7776
_exptl_absorpt_correction_T_min  0.1554
_exptl_absorpt_correction_type   'Lamina [1 0 0]'
_exptl_crystal_colour            'Pink/magenta dichroic'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             728
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_obs          0.0519
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1555
_refine_ls_wR_factor_obs         0.1383
_reflns_number_observed          981
_reflns_number_total             1186
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b204510a.txt
_cod_data_source_block           VG0105
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      I2/a
_cod_original_formula_sum        'C14 H24 N2 Cl2 Fe'
_cod_database_code               7114512