Base-promoted aryl-bromine bond cleavage with cobalt(ii) porphyrins via a halogen atom transfer mechanism.
Liu, Chun Ran; Qian, Ying Ying; Chan, Kin Shing; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7771–7779; doi:10.1039/c4dt00155a

data_7030771
_publ_section_title
;
 Base-promoted aryl-bromine bond cleavage with cobalt(ii) porphyrins via a
 halogen atom transfer mechanism.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7771
_journal_page_last               7779
_journal_paper_doi               10.1039/c4dt00155a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C55.5 H45 Co N4 O1.5'
_chemical_formula_weight         850.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.867(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.671(3)
_cell_length_b                   14.9796(19)
_cell_length_c                   16.421(2)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     5127.5(12)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2426
_diffrn_reflns_av_sigmaI/netI    0.2912
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44668
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.7076
_exptl_absorpt_correction_T_min  0.5710
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         12177
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.3032
_refine_ls_R_factor_gt           0.1181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1766P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2926
_refine_ls_wR_factor_ref         0.3901
_reflns_number_gt                3805
_reflns_number_total             12177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00155a2.cif
_cod_data_source_block           CRL160
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7030771.cif.
;
_cod_original_cell_volume        5127.6(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C55.50 H45 Co N4 O1.50'
_cod_database_code               7030771