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_7037537
_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         'C34 H38 B N5 O5'
_chemical_formula_sum            'C34 H38 B N5 O5'
_chemical_formula_weight         607.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-14 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                65.460(16)
_cell_angle_beta                 81.857(15)
_cell_angle_gamma                82.675(15)
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_cell_length_c                   15.432(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.26
_cell_measurement_theta_min      3.161
_cell_volume                     1793.5(6)
_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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.1750
_diffrn_reflns_av_unetI/netI     0.2248
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27832
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         3.16
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_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.750
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6785
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.751
_refine_ls_R_factor_all          0.2917
_refine_ls_R_factor_gt           0.1220
_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^)+(0.1254P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3024
_refine_ls_wR_factor_ref         0.3918
_reflns_number_gt                1075
_reflns_number_total             6785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03864b2.cif
_cod_data_source_block           dnsubpmesofree
_cod_original_cell_volume        1793.5(5)
_cod_database_code               7037537