Fine-Tuning of Electronic Structure of Cobalt(II) Ion in Nonplanar Porphyrins and Tracking of a Cross-Hybrid Stage: Implications for the Distortion of Natural Tetrapyrrole Macrocycles.
Liu, Qiuhua; Zhang, Xi; Zeng, Wennan; Wang, Jianxiu; Zhou, Zaichun; The journal of physical chemistry. B 119 (2015) 14102–14110; doi:10.1021/acs.jpcb.5b08431

data_1554039
_publ_section_title
;
 Fine-Tuning of Electronic Structure of Cobalt(II) Ion in Nonplanar
 Porphyrins and Tracking of a Cross-Hybrid Stage: Implications for the
 Distortion of Natural Tetrapyrrole Macrocycles.
;
_journal_issue                   44
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              14102
_journal_page_last               14110
_journal_paper_doi               10.1021/acs.jpcb.5b08431
_journal_volume                  119
_journal_year                    2015
_chemical_formula_sum            'C56 H50 Co N6 O7'
_chemical_formula_weight         977.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.18(3)
_cell_angle_beta                 108.31(3)
_cell_angle_gamma                116.32(3)
_cell_formula_units_Z            4
_cell_length_a                   16.652(3)
_cell_length_b                   17.462(4)
_cell_length_c                   22.655(5)
_cell_measurement_temperature    173(2)
_cell_volume                     5527(3)
_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  bruker-CCD
_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  0.0868
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52542
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.9177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0048(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1386
_refine_ls_number_reflns         19438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0689
_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^)+(0.0794P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                12714
_reflns_number_total             19438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp5b08431_si_002.cif
_cod_data_source_block           1-Co
_cod_original_cell_volume        5526.7(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1554039