Aqua(phthalocyaninato)magnesium <i>n</i>-propylamine disolvate
Vasyl Kinzhybalo; Jan Janczak; Acta Crystallographica Section C 63 (2007) m105–m107; doi:10.1107/S0108270107004921

data_2015858
_publ_section_title
;
 Aqua(phthalocyaninato)magnesium <i>n</i>-propylamine disolvate
;
_journal_coeditor_code           GD3085
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m105
_journal_page_last               m107
_journal_paper_doi               10.1107/S0108270107004921
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mg (C32 H16 N8) (H2 O)], 2C3 H9 N'
_chemical_formula_moiety         'C32 H18 Mg N8 O, 2(C3 H9 N)'
_chemical_formula_sum            'C38 H36 Mg N10 O'
_chemical_formula_weight         673.08
_chemical_name_systematic
;
Aqua(phthalocyaninato)magnesium n-propylamine disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.227(5)
_cell_length_b                   14.526(3)
_cell_length_c                   20.765(4)
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.0
_cell_volume                     6979(2)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Kuma, 2004)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38071
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9494
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 1991)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      1.28
_exptl_crystal_density_method    floatation
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8356
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                4307
_reflns_number_total             8356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3085.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015858
_cod_database_fobs_code          2015858