Synthesis and supramolecular networks of 5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic acid dihydrate and its first coordination compound <i>cis</i>-diaquachlorido(5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic acid-κ^4^<i>O</i>^2^,<i>N</i>,<i>N</i>',<i>O</i>^9^)manganese(II) chloride dihydrate
Jin, Shuang; Wen, Mei-Feng; Liu, Lu-Fang; Gao, Ming-Juan; Wu, Jian-Zhong; Acta Crystallographica Section C 68 (2012) m135–m138; doi:10.1107/S0108270112017763

data_2018488
_publ_section_title
;
 Synthesis and supramolecular networks of
 5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic acid dihydrate and its
 first coordination compound
 <i>cis</i>-diaquachlorido(5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic
 acid-\k^4^<i>O</i>^2^,<i>N</i>,<i>N</i>',<i>O</i>^9^)manganese(II)
 chloride dihydrate
;
_journal_coeditor_code           TP3010
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m135
_journal_page_last               m138
_journal_paper_doi               10.1107/S0108270112017763
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn Cl (C14 H6 N2 O6) (H2 O1)2] Cl, 2H2 O'
_chemical_formula_moiety         'C14 H10 Cl Mn N2 O8 +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C14 H14 Cl2 Mn N2 O10'
_chemical_formula_weight         496.11
_chemical_name_systematic
;
<i>cis</i>-diaquachlorido(5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic
acid-\k^4^<i>O</i>^2^,<i>N</i>,<i>N</i>',<i>O</i>^9^)manganese(II) chloride
dihydrate
;
_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                   17.195(6)
_cell_length_b                   12.411(5)
_cell_length_c                   17.569(6)
_cell_measurement_reflns_used    2414
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.54
_cell_measurement_theta_min      2.32
_cell_volume                     3749(2)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17437
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0578P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                2021
_reflns_number_total             3372
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tp3010.cif
_cod_data_source_block           II
_cod_original_cell_volume        3750(2)
_cod_database_code               2018488
_cod_database_fobs_code          2018488