A new two-dimensional managnese(II) coordination polymer constructed by 2,2'-(1,2-phenylene)bis(1<i>H</i>-imidazole-4,5-dicarboxylate)
Liu, Yan-Ju; Cheng, Di; Li, Ya-Xue; Meng, Xiang-Ru; Yang, Huai-Xia; Acta Crystallographica Section C 74 (2018) 599–603; doi:10.1107/S2053229618005508

data_2021088
_publ_section_title
;
 A new two-dimensional managnese(II) coordination polymer constructed by
 2,2'-(1,2-phenylene)bis(1<i>H</i>-imidazole-4,5-dicarboxylate)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              599
_journal_page_last               603
_journal_paper_doi               10.1107/S2053229618005508
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Mn (C16 H8 N4 O8)]'
_chemical_formula_moiety         'C16 H8 Mn N4 O8'
_chemical_formula_sum            'C16 H8 Mn N4 O8'
_chemical_formula_weight         439.20
_chemical_name_systematic
Poly[[\m~3~-2,2'-(1,2-phenylene)bis(4-carboxy-1<i>H</i>-imidazole-5-carboxylato)-\k^6^<i>O</i>^4^,<i>N</i>^3^,<i>N</i>^3'^,<i>O</i>^4'^:<i>O</i>^5^:<i>O</i>^5'^:]manganese(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.108(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3422(4)
_cell_length_b                   16.4500(8)
_cell_length_c                   11.8773(5)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.45
_cell_volume                     1627.51(13)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22393
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         3.014
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.9243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                3244
_reflns_number_total             3753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3685sup1.cif
_cod_data_source_block           I
_cod_database_code               2021088
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.880
_shelx_hkl_checksum              15968
_shelx_res_checksum              51684
_cod_database_fobs_code 2021088