Aqua(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(4-hydroxybenzoato)-κ<i>O</i>,κ^2^<i>O</i>,<i>O</i>'-manganese(II)–2,9-dimethyl-1,10-phenanthroline–ethanol–water (1/1/1/1)
Xuan, Xiao-peng; Zhao, Pei-zheng; Acta Crystallographica Section E 63 (2007) m3180–m3181; doi:10.1107/S1600536807061077

data_2216256
_publ_section_title
;Aqua(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(4-hydroxybenzoato)-\k<i>O</i>,\k^2^<i>O</i>,<i>O</i>'-manganese(II)--2,9-dimethyl-1,10-phenanthroline--ethanol--water
 (1/1/1/1)
;
_journal_coeditor_code           BH2148
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3180
_journal_page_last               m3181
_journal_paper_doi               10.1107/S1600536807061077
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mn (C7 H5 O3)2 (C14 H12 N2) (H2 O)], C14 H12 N2, C2 H6 O, H2 O'
_chemical_formula_moiety         'C28 H24 Mn N2 O7, C14 H12 N2, C2 H6 O, H2 O'
_chemical_formula_sum            'C44 H44 Mn N4 O9'
_chemical_formula_weight         827.77
_chemical_name_systematic
;
Aqua(2,9-dimethyl-1,10-phenanthroline-\k^2^N,N')bis(4-hydroxybenzoato)-
\kO,\k^2^O,O'-manganese(II)--2,9-dimethyl-1,10-phenanthroline--ethanol--water
(1/1/1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 115.5850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9080(12)
_cell_length_b                   18.4137(14)
_cell_length_c                   15.4744(11)
_cell_measurement_reflns_used    8290
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      2.63
_cell_volume                     4088.4(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MoK\a radiation'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30925
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.8961
_exptl_absorpt_correction_T_min  0.8381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0656P)^2^+1.2395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                5682
_reflns_number_total             7614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2148.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216256
_cod_database_fobs_code          2216256