Aqua(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(2-hydroxybenzoato-κ<i>O</i>)manganese(II) 2,9-dimethyl-1,10-phenanthroline hemisolvate
Zhao, Pei-Zheng; Yan, Feng-Mei; Wang, Jian-Ge; Acta Crystallographica Section E 65 (2009) m194–m195; doi:10.1107/S1600536809000981

data_2220698
_publ_section_title
;Aqua(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(2-hydroxybenzoato-\k<i>O</i>)manganese(II)
 2,9-dimethyl-1,10-phenanthroline hemisolvate
;
_journal_coeditor_code           BH2207
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m194
_journal_page_last               m195
_journal_paper_doi               10.1107/S1600536809000981
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mn (C7 H5 O3)2 (C14 H12 N2) (H2 O)], 0.5C14 H12 N2'
_chemical_formula_moiety         'C35 H30 Mn N3 O7'
_chemical_formula_sum            'C35 H30 Mn N3 O7'
_chemical_formula_weight         659.56
_chemical_name_systematic
;
Aqua(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(2-
hydroxybenzoato-\k<i>O</i>)manganese(II) 2,9-dimethyl-1,10-phenanthroline
hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.3420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.225(2)
_cell_length_b                   19.6902(17)
_cell_length_c                   14.0225(12)
_cell_measurement_reflns_used    7104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.53
_cell_volume                     6394.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23566
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.8490
_exptl_absorpt_correction_T_min  0.8037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5959
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0779P)^2^+6.8361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                4384
_reflns_number_total             5959
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2207.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing the "\" symbol from the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220698
_cod_database_fobs_code          2220698