Aqua(phthalocyaninato-κ^4^<i>N</i>)magnesium(II) 3-chloropyridine disolvate
Vasyl Kinzhybalo; Jan Janczak; Acta Crystallographica Section C 63 (2007) m357–m360; doi:10.1107/S0108270107030089

data_2016098
_publ_section_title
;
 Aqua(phthalocyaninato-\k^4^<i>N</i>)magnesium(II) 3-chloropyridine
 disolvate
;
_journal_coeditor_code           GG3098
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m357
_journal_page_last               m360
_journal_paper_doi               10.1107/S0108270107030089
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mg (C32 H16 N8) (H2 O)], 2C5 H4 Cl N'
_chemical_formula_moiety         'C32 H18 Mg N8 O, 2(C5 H4 Cl N)'
_chemical_formula_sum            'C42 H26 Cl2 Mg N10 O'
_chemical_formula_weight         781.94
_chemical_name_systematic
;
Aqua(phthalocyaninato-\k^4^N)magnesium(II) 3-chloropyridine disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 105.800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.981(3)
_cell_length_b                   13.956(2)
_cell_length_c                   18.309(3)
_cell_measurement_reflns_used    1452
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.11
_cell_volume                     3683.3(11)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'SHELTXL (Sheldrick, 1990)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4 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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39524
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '[face-indexed (SHELXTL; Sheldrick, 1990)]'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      1.41
_exptl_crystal_density_method    floatation
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                5340
_reflns_number_total             8890
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3098.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016098
_cod_database_fobs_code          2016098