Crystal structure of poly[(<i>N</i>,<i>N</i>-dimethylacetamide-κ<i>O</i>)(μ~4~-5-methylisophthalato-κ^5^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>''')manganese(II)]
Jin, Lan; Zha, Li-Li; Gao, San; Yang, Shi-Yao; Huang, Rong-Bin; Acta Crystallographica Section E 71 (2015) m1–m2; doi:10.1107/S2056989014025626

data_2240299
_publ_section_title
;
 Crystal structure of
 poly[(<i>N</i>,<i>N</i>-dimethylacetamide-\k<i>O</i>)(\m~4~-5-methylisophthalato-\k^5^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>''')manganese(II)]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1
_journal_page_last               m2
_journal_paper_doi               10.1107/S2056989014025626
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mn (C9 H6 O4) (C3 H7 N O)]'
_chemical_formula_moiety         'C12 H13 Mn N O5'
_chemical_formula_sum            'C12 H13 Mn N O5'
_chemical_formula_weight         306.17
_chemical_name_systematic
Poly[(<i>N</i>,<i>N</i>-dimethylacetamide-\k<i>O</i>)(\m~4~-5-methylisophthalato-\k^5^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>''')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                   7.281(5)
_cell_length_b                   15.148(11)
_cell_length_c                   10.903(8)
_cell_measurement_reflns_used    6647
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.6467
_cell_measurement_theta_min      2.3047
_cell_volume                     1202.5(15)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2007)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0300
_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       -13
_diffrn_reflns_number            10159
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_correction_T_min  0.8507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.290
_refine_ls_abs_structure_details
;
Flack (1983), 0 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.025(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0316P)^2^+0.1079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                2768
_reflns_number_total             2874
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fk2084sup1.cf
_cod_data_source_block           I
_cod_database_code               2240299
_cod_database_fobs_code          2240299