Hydrothermal synthesis and crystal structure of poly[bis(μ~3~-3,4-diaminobenzoato)manganese], a layered coordination polymer
Khosa, Muhammad Kaleem; Wood, Paul T.; Humphrey, Simon M.; Harrison, William T. A.; Acta Crystallographica Section E 76 (2020) 909–913; doi:10.1107/S2056989020006805

data_2243406
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of
 poly[bis(\m~3~-3,4-diaminobenzoato)manganese], a layered coordination
 polymer
;
_journal_coeditor_code           IS5538
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              909
_journal_page_last               913
_journal_paper_doi               10.1107/S2056989020006805
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Mn (C7 H7 N2 O2)2]'
_chemical_formula_moiety         'C14 H14 Mn N4 O4'
_chemical_formula_sum            'C14 H14 Mn N4 O4'
_chemical_formula_weight         357.23
_chemical_name_systematic
Poly[bis(\m~3~-3,4-diaminobenzoato-\k^3^<i>N</i>^3^,<i>O</i>,<i>O</i>')manganese(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.698(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5171(5)
_cell_length_b                   4.4212(2)
_cell_length_c                   13.9752(7)
_cell_measurement_reflns_used    5315
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.02
_cell_volume                     688.32(6)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor, 1997),
SORTAV (Blessing, 1995)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and ATOMS (Shape Software,
2007)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5289
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.053
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SORTAV</i>; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       slab
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.275
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0282P)^2^+0.5090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                1105
_reflns_number_total             1345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5538sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243406
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.952
_shelx_hkl_checksum              34362
_shelx_res_checksum              6511
_cod_database_fobs_code 2243406