A two-dimensional coordination network assembled from manganese(II) and 1,4-phenylenediacetate
Chen, Zi-Lu; Zhang, Yu-Zhen; Liang, Fu-Pei; Wu, Qiang; Acta Crystallographica Section E 62 (2006) m2409–m2411; doi:10.1107/S1600536806034556

data_2210580
_publ_section_title
;
 A two-dimensional coordination network assembled from manganese(II)
 and 1,4-phenylenediacetate
;
_journal_coeditor_code           EZ2028
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2409
_journal_page_last               m2411
_journal_paper_doi               10.1107/S1600536806034556
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn3 (C10 H8 O4)3 (C10 H8 N2)2]'
_chemical_formula_moiety         'C50 H40 Mn3 N4 O12'
_chemical_formula_sum            'C50 H40 Mn3 N4 O12'
_chemical_formula_weight         1053.68
_chemical_name_systematic
;
poly[bis(2,2'-bipyridine)tris(\m-1,4-phenylenediacetato-
\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',O''')trimanganese(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                111.958(3)
_cell_angle_beta                 100.522(4)
_cell_angle_gamma                94.042(4)
_cell_formula_units_Z            1
_cell_length_a                   8.604(3)
_cell_length_b                   11.207(3)
_cell_length_c                   13.444(4)
_cell_measurement_reflns_used    2138
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.4
_cell_volume                     1168.3(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.021
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6109
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             539
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.27
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+0.5301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.115
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                2912
_reflns_number_total             4060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2028.cif
_cod_data_source_block           I
_cod_original_cell_volume        1168.4(6)
_cod_database_code               2210580
_cod_database_fobs_code          2210580