Aqua(phthalocyaninato)magnesium
Janczak, Jan; Idemori, Ynara Marina; Acta Crystallographica Section C 58 (2002) m549–m550; doi:10.1107/S0108270102018474

data_2013043
_publ_section_title
;
 Aqua(phthalocyaninato)magnesium
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m549
_journal_page_last               m550
_journal_paper_doi               10.1107/S0108270102018474
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Mg (C32 H16 Mg1 N8) (H2 O1)]'
_chemical_formula_moiety         'C32 H18 Mg1 N8 O1'
_chemical_formula_sum            'C32 H18 Mg N8 O'
_chemical_formula_weight         554.86
_chemical_melting_point          dehydratated
_chemical_name_common            'aquamagnesium phthalocyanine'
_chemical_name_systematic
;
Aqua(phthalocyaninato)magnesium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                65.03(2)
_cell_angle_beta                 81.91(2)
_cell_angle_gamma                83.73(2)
_cell_formula_units_Z            4
_cell_length_a                   12.955(2)
_cell_length_b                   13.293(3)
_cell_length_c                   16.202(3)
_cell_measurement_reflns_used    4680
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2500.3(9)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction        COLLECT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 1024x1024
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius 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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47310
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 1990)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      1.47
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         11221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0301P)^2^+0.8806P]where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                8172
_reflns_number_total             11221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1580.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C32 H18 Mg1 N8 O1'
_cod_database_code               2013043
_cod_database_fobs_code          2013043