Synthesis and photophysical characteristics of 2,3,12,13-tetraalkylbacteriochlorins
Zhang, Shaofei; Kim, Han-Je; Tang, Qun; Yang, Eunkyung; Bocian, David F.; Holten, Dewey; Lindsey, Jonathan S.; New J. Chem. 40 (2016) 5942–; doi:10.1039/C6NJ00517A

data_7055628
_publ_section_title
;
 Synthesis and photophysical characteristics of
 2,3,12,13-tetraalkylbacteriochlorins
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5942
_journal_paper_doi               10.1039/C6NJ00517A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C28 H34 N4'
_chemical_formula_sum            'C28 H34 N4'
_chemical_formula_weight         426.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2016-02-15 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.263(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6659(13)
_cell_length_b                   15.982(3)
_cell_length_c                   9.5235(15)
_cell_measurement_reflns_used    158
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.6456
_cell_measurement_theta_min      3.6310
_cell_volume                     1165.9(3)
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25895
_diffrn_reflns_theta_full        31.20
_diffrn_reflns_theta_max         31.20
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.1751P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                3066
_reflns_number_total             3766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00517a2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7055628.cif.'
_cod_database_code               7055628
_shelx_res_checksum              36287