Aqua(4-cyanopyridine-κ<i>N</i>^4^)(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)magnesium
Ezzayani, Khaireddine; Belkhiria, Mohamed Salah; Najmudin, Shabir; Bonifácio, Cecilia; Nasri, Habib; Acta Crystallographica Section E 69 (2013) m17–m18; doi:10.1107/S1600536812049434

data_2237265
_publ_section_title
;
 Aqua(4-cyanopyridine-\k<i>N</i>^4^)(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)magnesium
;
_journal_coeditor_code           ZS2246
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m17
_journal_page_last               m18
_journal_paper_doi               10.1107/S1600536812049434
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mg (C44 H28 N4) (C6 H4 N2) (H2 O)]'
_chemical_formula_moiety         'C50 H32 Mg1 N6 O1'
_chemical_formula_sum            'C50 H32 Mg N6 O'
_chemical_formula_weight         757.13
_chemical_name_common
;
aqua(4-cyanopyridine-\k<i>N</i>)(5,10,15,20-tetraphenylporphyrinato
\k<i></i>^4^-<i>N</i>)magnesium
;
_chemical_name_systematic
;
Aqua(4-cyanopyridine-\k<i>N</i>^4^)(5,10,15,20-tetraphenylporphyrinato-
\k^4^<i>N</i>)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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.4460(10)
_cell_angle_beta                 89.364(2)
_cell_angle_gamma                73.4080(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9080(3)
_cell_length_b                   10.7550(4)
_cell_length_c                   11.9530(6)
_cell_measurement_reflns_used    6453
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.72
_cell_volume                     972.60(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11765
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_correction_T_min  0.9547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             394.0
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0446P)^2^+0.2998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                3307
_reflns_number_total             3792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2246.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C50 H32 Mg1 N6 O1'
_cod_database_code               2237265
_cod_database_fobs_code          2237265