The effect of the trans axial ligand of cobalt corroles on water oxidation activity in neutral aqueous solutions.
Xu, Liang; Lei, Haitao; Zhang, Zongyao; Yao, Zhen; Li, Jianfeng; Yu, Zhiyong; Cao, Rui; Physical chemistry chemical physics : PCCP 19 (2017) 9755–9761; doi:10.1039/c6cp08495h

data_7227530
_publ_section_title
;
 The effect of the trans axial ligand of cobalt corroles on water
 oxidation activity in neutral aqueous solutions.
;
_journal_issue                   15
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9755
_journal_page_last               9761
_journal_paper_doi               10.1039/c6cp08495h
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C49 H22 Co F15 N6 O2'
_chemical_formula_weight         1070.66
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-12 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.663(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   30.225(3)
_cell_length_b                   16.6117(11)
_cell_length_c                   31.830(2)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.55
_cell_volume                     14282(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.2010
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            202842
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.9126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.738
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         12113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1420P)^2^+109.5416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.2980
_reflns_number_gt                8232
_reflns_number_total             12113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cp08495h2.cif
_cod_data_source_block           mo_xl0613_1_0m
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227530.cif.
;
_cod_original_cell_volume        14282.3(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7227530