Hexaethylsubporphyrins: β-alkyl analogues in the subporphyrin family.
Chandra, Brijesh; Sathish Kumar, B.; Mondal, Navendu; Samanta, Anunay; Panda, Pradeepta K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19966–19973; doi:10.1039/c5dt03864b

data_7037536
_publ_section_title
;
 Hexaethylsubporphyrins: \b-alkyl analogues in the subporphyrin family.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19966
_journal_page_last               19973
_journal_paper_doi               10.1039/c5dt03864b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C46 H48 B N3 O, C H4 O'
_chemical_formula_sum            'C47 H52 B N3 O2'
_chemical_formula_weight         701.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_audit_update_record
;
2015-07-24 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                64.404(4)
_cell_angle_beta                 66.875(4)
_cell_angle_gamma                83.700(4)
_cell_formula_units_Z            2
_cell_length_a                   12.6638(6)
_cell_length_b                   13.4127(6)
_cell_length_c                   14.0487(5)
_cell_measurement_reflns_used    5716
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.793
_cell_measurement_theta_min      3.6590
_cell_volume                     1973.98(18)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3291
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13063
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.78
_diffrn_standards_number         13182
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7021
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.1470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                5890
_reflns_number_total             7021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03864b2.cif
_cod_data_source_block           submesoph
_cod_original_cell_volume        1973.98(15)
_cod_database_code               7037536