(5-<i>tert</i>-Butylporphyrinato)copper(II), a nonplanar porphyrin with only one sterically demanding <i>meso</i> residue
Senge, Mathias O.; Acta Crystallographica Section C 67 (2011) m39–m42; doi:10.1107/S0108270111000904

data_2017972
_publ_section_title
;
 (5-<i>tert</i>-Butylporphyrinato)copper(II), a nonplanar porphyrin
 with only one sterically demanding <i>meso</i> residue
;
_journal_coeditor_code           DN3156
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m39
_journal_page_last               m42
_journal_paper_doi               10.1107/S0108270111000904
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C24 H20 N4)]'
_chemical_formula_moiety         'C24 H20 Cu N4'
_chemical_formula_sum            'C24 H20 Cu N4'
_chemical_formula_weight         427.98
_chemical_melting_point          274
_chemical_name_systematic
;
(5-<i>tert</i>-Butylporphyrinato)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.892(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.6765(10)
_cell_length_b                   12.4744(8)
_cell_length_c                   26.024(2)
_cell_measurement_reflns_used    950
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2.2
_cell_volume                     3745.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'XPREP (Sheldrick, 2008)'
_computing_molecular_graphics    'XP within SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23765
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.7890
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.815
_refine_diff_density_min         -0.657
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0823P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                4741
_reflns_number_total             6481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3156.cif
_cod_data_source_block           I
_cod_original_cell_volume        3745.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017972
_cod_database_fobs_code          2017972