Poly[diaqua(μ~4~-2,5-dicarboxybenzene-1,4-dicarboxylato-κ^4^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^4^:<i>O</i>^5^)(μ~2~-2,5-dicarboxybenzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')dimanganese(II)]
Zhong, Kai-Long; Acta Crystallographica Section E 68 (2012) m1184–m1185; doi:10.1107/S1600536812035441

data_2236775
_publ_section_title
;
 Poly[diaqua(\m~4~-2,5-dicarboxybenzene-1,4-dicarboxylato-\k^4^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^4^:<i>O</i>^5^)(\m~2~-2,5-dicarboxybenzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')dimanganese(II)]
;
_journal_coeditor_code           ZQ2172
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1184
_journal_page_last               m1185
_journal_paper_doi               10.1107/S1600536812035441
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn2 (C10 H4 O8)2 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C44 H28 Mn2 N4 O18'
_chemical_formula_sum            'C44 H28 Mn2 N4 O18'
_chemical_formula_weight         1010.58
_chemical_name_systematic
;
Poly[diaqua(\m~4~-2,5-dicarboxybenzene-1,4-dicarboxylato-\k^4^<i>O</i>^1^:
<i>O</i>^2^:<i>O</i>^4^:<i>O</i>^5^)(\m~2~-2,5-dicarboxybenzene-1,4-
dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^)bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')dimanganese(II)]
;
_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                86.29(3)
_cell_angle_beta                 71.82(3)
_cell_angle_gamma                65.32(3)
_cell_formula_units_Z            1
_cell_length_a                   9.880(2)
_cell_length_b                   10.246(2)
_cell_length_c                   11.272(2)
_cell_measurement_reflns_used    4733
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.4959
_cell_volume                     982.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9376
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>: Jacobson, 1998)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                3757
_reflns_number_total             4403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2172.cif
_cod_data_source_block           I
_cod_database_code               2236775
_cod_database_fobs_code          2236775