Aqua(2,6-dihydroxybenzoato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) 2,6-dihydroxybenzoate hemihydrate
Li, Quanwei; He, Li; Jin, Hongxiao; Acta Crystallographica Section E 68 (2012) m798–; doi:10.1107/S1600536812022155

data_2235081
_publ_section_title
;
 Aqua(2,6-dihydroxybenzoato-\k<i>O</i>^1^)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
 2,6-dihydroxybenzoate hemihydrate
;
_journal_coeditor_code           HY2545
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m798
_journal_paper_doi               10.1107/S1600536812022155
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Mn (C7 H5 O4) (C12 H8 N2)2 (H2 O)] (C7 H5 O4), 0.5H2 O'
_chemical_formula_moiety         'C31 H23 Mn N4 O5 +, C7 H5 O4 -, 0.5(H2 O)'
_chemical_formula_sum            'C38 H29 Mn N4 O9.5'
_chemical_formula_weight         748.59
_chemical_name_systematic
;
Aqua(2,6-dihydroxybenzoato-\k<i>O</i>^1^)bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')manganese(II) 2,6-dihydroxybenzoate hemihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.0648(7)
_cell_length_b                   8.2468(2)
_cell_length_c                   27.3311(6)
_cell_measurement_reflns_used    7956
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.24
_cell_measurement_theta_min      2.94
_cell_volume                     6776.4(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28472
_diffrn_reflns_theta_full        72.39
_diffrn_reflns_theta_max         72.39
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    3.732
_exptl_absorpt_correction_T_max  0.4006
_exptl_absorpt_correction_T_min  0.3468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0368P)^2^+2.5648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                5152
_reflns_number_total             6613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2545.cif
_cod_data_source_block           I
_cod_database_code               2235081
_cod_database_fobs_code          2235081