Aqua[2-(3-carboxy-5-carboxylatophenoxy)acetato-κ<i>O</i>^1^]bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) dihydrate
Cai, Yi-Ni; Chen, Jing; Feng, Yun-Long; Acta Crystallographica Section E 66 (2010) m1641–m1642; doi:10.1107/S1600536810048142

data_2228592
_publ_section_title
;
 Aqua[2-(3-carboxy-5-carboxylatophenoxy)acetato-\k<i>O</i>^1^]bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
 dihydrate
;
_journal_coeditor_code           WM2428
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1641
_journal_page_last               m1642
_journal_paper_doi               10.1107/S1600536810048142
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C10 H6 O7) (C12 H8 N2)2 (H2 O)], 2H2 O'
_chemical_formula_moiety         'C34 H28 Mn N4 O10'
_chemical_formula_sum            'C34 H28 Mn N4 O10'
_chemical_formula_weight         707.54
_chemical_name_systematic
;
Aqua[2-(3-carboxyphenoxy)acetato-\k<i>O</i>^1^]bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')manganese(II) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.212(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1024(2)
_cell_length_b                   22.3106(6)
_cell_length_c                   17.5381(5)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      1.49
_cell_volume                     3129.46(15)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69826
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7282
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0638P)^2^+0.5366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                5127
_reflns_number_total             7282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2428.cif
_cod_data_source_block           I
_cod_original_cell_volume        3129.46(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228592
_cod_database_fobs_code          2228592