Aqueous Reductive Dechlorination of Chlorinated Ethylenes with Tetrakis(4-carboxyphenyl)porphyrin Cobalt
Joseph M. Fritsch; Kristopher McNeill; Inorganic Chemistry 44 (2005) 4852–4861; doi:10.1021/ic0504339

data_4309131
_publ_section_title
;
Aqueous Reductive Dechlorination of Chlorinated Ethylenes with
Tetrakis(4-carboxyphenyl)porphyrin Cobalt
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4852
_journal_page_last               4861
_journal_paper_doi               10.1021/ic0504339
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C46 H30 Cl Co N4'
_chemical_formula_weight         733.12
_chemical_name_common            C46H30N4CoCl
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.380(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0398(16)
_cell_length_b                   16.148(3)
_cell_length_c                   21.493(3)
_cell_measurement_reflns_used    6397
_cell_measurement_temperature    173(2)
_cell_volume                     3474.3(10)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SMART, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         normal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6151
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_correction_T_min  0.7496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blesssing, 1995'
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+4.3018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                4430
_reflns_number_total             6151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0504339si20050323_120908.cif
_cod_data_source_block           C46H30N4CoCl
_cod_depositor_comments
;
The following automatic conversions were performed:

Tag '_exptl_crystal_density_meas' value '1.402Mg/m3' was modified to
'1.402'. Units 'Mg/m3' were correct but unnecessary, so they were
removed.

Automatic conversion script
Id: cif_fix_values 3130 2015-03-20 13:55:49Z robertas 
;
_cod_original_cell_volume        3474.4(10)
_cod_database_code               4309131