<i>cis</i>-Dichloridobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)‒2,6-dihydroxybenzoic acid‒water (2/1/4)
Yang, Qian; Nie, Jing-Jing; Xu, Duan-Jun; Acta Crystallographica Section E 64 (2008) m757–; doi:10.1107/S1600536808012427

data_2218482
_publ_section_title
;<i>cis</i>-Dichloridobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)--2,6-dihydroxybenzoic
 acid--water (2/1/4)
;
_journal_coeditor_code           NG2452
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m757
_journal_paper_doi               10.1107/S1600536808012427
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn Cl2 (C12 H8 N2)2], 0.5C7 H6 O4, 2H2 O'
_chemical_formula_moiety         'C24 H16 Cl2 Mn N4, 0.5(C7 H6 O4), 2(H2 O)'
_chemical_formula_sum            'C27.5 H23 Cl2 Mn N4 O4'
_chemical_formula_weight         599.34
_chemical_name_systematic
;
<i>cis</i>-Dichloridobis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')manganese(II)--2,6-dihydroxybenzoic acid--water
(2/1/4)
;
_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                63.465(17)
_cell_angle_beta                 83.931(18)
_cell_angle_gamma                76.819(18)
_cell_formula_units_Z            2
_cell_length_a                   9.757(2)
_cell_length_b                   11.985(3)
_cell_length_c                   13.261(3)
_cell_measurement_reflns_used    6825
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     1350.8(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14401
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.552
_refine_diff_density_min         -1.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0592
_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^)+(0.115P)^2^+0.6925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                3662
_reflns_number_total             4680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2452.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C27.50 H23 Cl2 Mn N4 O4'
_cod_database_code               2218482
_cod_database_fobs_code          2218482