Crystal structure of [1,4,8,11,15,18,22,25-octahydro-1,4:8,11:15,18:22,25-tetraethano-29H,31H-tetrabenzo[b,g,l,q]porphinato-κN29,κN30,κN31,κN32]-copper(II) N-methylpyrrolidone trisolvate, Cu(C44H36N4) · 3C5H9NO
Shinji Aramaki; Yoshimasa Sakai; Hiroyuki Yanagisawa; Jin Mizuguchi; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 69–; doi:

data_8102227
_publ_section_title
;
 Crystal structure of
 [1,4,8,11,15,18,22,25-octahydro-1,4:8,11:15,18:22,25-tetraethano-29H,31H-tetrabenzo[b,g,l,q]porphinato-\kN29,\kN30,\kN31,\kN32]-copper(II)
 N-methylpyrrolidone trisolvate, Cu(C44H36N4) &#x00B7; 3C5H9NO
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              69
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C44 H36 Cu N4, 3(C5 H9 N O)'
_chemical_formula_structural     'Cu(C44H36N4) &#x00B7; 3C5H9NO'
_chemical_formula_sum            'C59 H63 Cu N7 O3'
_chemical_formula_weight         981.71
_chemical_name_systematic
;
[1,4,8,11,15,18,22,25-octahydro-1,4:8,11:15,18:22,25-tetraethano-29H,31H-
tetrabenzo[b,g,l,q]porphinato(2-)-\kN29,\kN30,\kN31,\kN32]-copper(II) 
N-methylpyrrolidone trisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 125.230(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   32.215(3)
_cell_length_b                   7.0289(8)
_cell_length_c                   25.735(3)
_cell_measurement_reflns_used    17460
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.4
_cell_volume                     4760.0(10)
_computing_cell_refinement       'PROCESS-AUTO [10]'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998) [10]'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC) [11]'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996) [14]'
_computing_publication_material  'CrystalStructure 10]'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) [13]'
_computing_structure_solution    'SIR2002 (Burla et al., 2003) [12]'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       omega
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19947
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995) [9]'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2076.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1152P)^2^+13.9288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2196
_reflns_number_gt                3394
_reflns_number_total             4250
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            1267-2167.cff
_cod_data_source_block           '_CuCP_12nmp'
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102227