Poly[(μ~4~-2,5-dimethoxybenzene-1,4-dicarboxylato)manganese(II)] and its zinc(II) analogue: three-dimensional coordination polymers containing unusually coordinated metal centres
Böhle, Tony; Eissmann, Frank; Weber, Edwin; Mertens, Florian O. R. L.; Acta Crystallographica Section C 67 (2011) m5–m8; doi:10.1107/S0108270110046950

data_2017959
_publ_section_title
;
 Poly[(\m~4~-2,5-dimethoxybenzene-1,4-dicarboxylato)manganese(II)] and
 its zinc(II) analogue: three-dimensional coordination polymers
 containing unusually coordinated metal centres
;
_journal_coeditor_code           GG3245
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m5
_journal_page_last               m8
_journal_paper_doi               10.1107/S0108270110046950
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C10 H8 O6)]'
_chemical_formula_moiety         'C10 H8 O6 Zn'
_chemical_formula_sum            'C10 H8 O6 Zn'
_chemical_formula_weight         289.53
_chemical_name_systematic
;
Poly[(\m~4~-2,5-dimethoxybenzene-1,4-dicarboxylato)zinc(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.649(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5936(6)
_cell_length_b                   8.4438(3)
_cell_length_c                   7.4838(3)
_cell_measurement_reflns_used    2923
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.48
_cell_volume                     1039.25(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6781
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0227P)^2^+0.9295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                898
_reflns_number_total             1005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3245.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017959
_cod_database_fobs_code          2017959