Aquaazido{3,3'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]di-2-naphtholato}manganese(III)
Wang, Cui-Juan; Zhou, Xian-Li; Zhang, Bing-Jun; Acta Crystallographica Section E 66 (2010) m50–; doi:10.1107/S1600536809052659

data_2224646
_publ_section_title
Aquaazido{3,3'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]di-2-naphtholato}manganese(III)
_journal_coeditor_code           HB5265
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m50
_journal_paper_doi               10.1107/S1600536809052659
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C28 H18 N2 O2) (N3) (H2 O)]'
_chemical_formula_moiety         'C28 H20 Mn N5 O3'
_chemical_formula_sum            'C28 H20 Mn N5 O3'
_chemical_formula_weight         529.43
_chemical_name_systematic
;
Aquaazido{3,3'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]di-2-
naphtholato}manganese(III)
;
_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                99.4550(10)
_cell_angle_beta                 97.6920(10)
_cell_angle_gamma                98.1800(10)
_cell_formula_units_Z            2
_cell_length_a                   6.68270(10)
_cell_length_b                   11.8803(2)
_cell_length_c                   15.3778(3)
_cell_measurement_reflns_used    4205
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.20
_cell_volume                     1176.49(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12984
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.02
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0348
_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^)+(0.1000P)^2^+0.1339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                3519
_reflns_number_total             4205
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5265.cif
_cod_data_source_block           I
_cod_database_code               2224646
_cod_database_fobs_code          2224646