A three-dimensional manganese(II) metal‒organic framework based on 5-methoxybenzene-1,3-dicarboxylic acid and exhibiting a pts net
Huang, Xiao-Hui; Acta Crystallographica Section C 69 (2013) 483–485; doi:10.1107/S0108270113008512

data_2019021
_publ_section_title
;
 A three-dimensional manganese(II) metal--organic framework based on
 5-methoxybenzene-1,3-dicarboxylic acid and exhibiting a pts net
;
_journal_coeditor_code           YP3025
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              483
_journal_page_last               485
_journal_paper_doi               10.1107/S0108270113008512
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mn (C9 H6 O5) (C3 H7 N O)]'
_chemical_formula_moiety         'C12 H13 Mn N O6'
_chemical_formula_sum            'C12 H13 Mn N O6'
_chemical_formula_weight         322.17
_chemical_name_systematic
Poly[(dimethylformamide-\k<i>O</i>)(\m~4~-5-methoxyisophthalato-\k^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^3^:<i>O</i>^3'^)manganese(II)]
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   7.437(3)
_cell_length_b                   15.164(7)
_cell_length_c                   11.278(5)
_cell_measurement_reflns_used    3064
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0502
_cell_volume                     1271.9(10)
_computing_cell_refinement       'CrystalClear (Rigaku 2005)'
_computing_data_collection       'CrystalClear (Rigaku 2005)'
_computing_data_reduction        'CrystalClear (Rigaku 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9331
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.8317
_exptl_absorpt_correction_T_min  0.7769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SPHERE in CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.229
_refine_ls_abs_structure_details 'Flack (1983), 1325 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.006(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2851
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0217P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                2632
_reflns_number_total             2851
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yp3025.cif
_cod_data_source_block           I
_cod_database_code               2019021
_cod_database_fobs_code          2019021