(2,3,5,10,12,13,15,20-Octaphenylporphinato)copper(II) 1,1,2,2-tetrachloroethane solvate
Puttaiah Bhyrappa; Karuppaiah Karunanithi; Babu Varghese; Acta Crystallographica Section E 64 (2008) m330–m331; doi:10.1107/S1600536808000147

data_2217656
_publ_section_title
;
 (2,3,5,10,12,13,15,20-Octaphenylporphinato)copper(II)
 1,1,2,2-tetrachloroethane solvate
;
_journal_coeditor_code           SI2064
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m330
_journal_page_last               m331
_journal_paper_doi               10.1107/S1600536808000147
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C68 H44 N4)], C2 H2 Cl4'
_chemical_formula_moiety         'C68 H44 Cu N4, C2 H2 Cl4'
_chemical_formula_sum            'C70 H46 Cl4 Cu N4'
_chemical_formula_weight         1148.45
_chemical_name_systematic
;
(2,3,5,10,12,13,15,20-Octaaphenylporphinato)copper(II)
1,1,2,2-tetrachloroethane solvate
;
_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                 106.2390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8891(5)
_cell_length_b                   12.2800(4)
_cell_length_c                   24.5323(7)
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.4
_cell_volume                     5463.4(3)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'XPREP (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), WinGX (Farrugia, 1999), and Mercury
(Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33284
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.8819
_exptl_absorpt_correction_T_min  0.8401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0464P)^2^+5.7309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                6243
_reflns_number_total             9594
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2064.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217656
_cod_database_fobs_code          2217656