Crystal structure of [5-<i>n</i>-butyl-10-(2,5-dimethoxyphenyl)-2,3,7,8,13,12,17,18-octaethylporphyrinato]nickel(II)
Flanagan, Keith J.; Mothi, Ebrahim M.; Kötzner, Lisa; Senge, Mathias O.; Acta Crystallographica Section E 71 (2015) 1397–1400; doi:10.1107/S2056989015020058

data_2241271
_publ_section_title
;
 Crystal structure of
 [5-<i>n</i>-butyl-10-(2,5-dimethoxyphenyl)-2,3,7,8,13,12,17,18-octaethylporphyrinato]nickel(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1397
_journal_page_last               1400
_journal_paper_doi               10.1107/S2056989015020058
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni (C48 H60 N4 O2)]'
_chemical_formula_moiety         'C48 H60 N4 Ni O2'
_chemical_formula_sum            'C48 H60 N4 Ni O2'
_chemical_formula_weight         783.71
_chemical_name_systematic
'[5-Butyl-10-(2,5-dimethoxyphenyl)-2,3,7,8,13,12,17,18-octaethylporphyrinato]nickel(II)'
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                72.018(2)
_cell_angle_beta                 69.051(2)
_cell_angle_gamma                89.558(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9496(6)
_cell_length_b                   13.6692(6)
_cell_length_c                   14.3909(7)
_cell_measurement_reflns_used    5872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.28
_cell_volume                     2074.03(18)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.258
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50235
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.396
_diffrn_reflns_theta_min         1.577
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       Plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.731
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7609
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                4733
_reflns_number_total             7609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5222sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2074.03(17)
_cod_database_code               2241271
_shelx_estimated_absorpt_t_min   0.685
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              14124
_shelx_res_checksum              75969
_cod_database_fobs_code 2241271