Synthesis of a neo-confused porphyrin and an unusual dihydroporphyrin derivative
Ruoshi Li; Gregory M. Ferrence; Timothy D. Lash; Chem.Commun. 49 (2013) 7537–; doi:10.1039/c3cc44248a

data_7109630
_publ_section_title
;
 Synthesis of a neo-confused porphyrin and an unusual dihydroporphyrin
 derivative
;
_journal_name_full               Chem.Commun.
_journal_page_first              7537
_journal_paper_doi               10.1039/c3cc44248a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C45 H48 N6 O6, C1 H1 Cl3'
_chemical_formula_sum            'C46 H49 Cl3 N6 O6'
_chemical_formula_weight         888.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2013-05-28T22:13:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                63.9270(10)
_cell_angle_beta                 73.1140(10)
_cell_angle_gamma                69.0890(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2119(3)
_cell_length_b                   14.9841(3)
_cell_length_c                   15.3037(3)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.755
_cell_measurement_theta_min      2.528
_cell_volume                     2319.71(9)
_computing_cell_refinement       'APEX2 & SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
<i>Ortep-3</i> for Windows (Farrugia, 1997) and <i>Mercury CSD</i> (Macrae et
 al., 2008)
;
_computing_publication_material
;
        <i>WinGX</i> (Farrugia, 1999) and <i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2013; Sheldrick, 2008)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            92328
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.81
_diffrn_reflns_theta_min         1.501
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2013.2-0 (Bruker, 2013)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.931
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         15250
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+1.1311P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                12861
_reflns_number_total             15250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc44248a.txt
_cod_data_source_block           I
_cod_original_cell_volume        2319.72(9)
_cod_database_code               7109630
_shelxl_version_number           0.000002012