Two <i>N</i>,<i>N</i>'-bis(pyridin-4-yl)pyridine-2,6-dicarboxamide coordination compounds
Guo, Yue-Xin; Ma, Hong-Cui; Bo, Ren; Zhao, Ning; Zhao, Li-Gang; Li, Jin-Peng; Hou, Hong-Wei; Acta Crystallographica Section E 74 (2018) 1049–1053; doi:10.1107/S2056989018007351

data_2242552
_publ_section_title
;
 Two <i>N</i>,<i>N</i>'-bis(pyridin-4-yl)pyridine-2,6-dicarboxamide
 coordination compounds
;
_journal_coeditor_code           CQ2024
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1049
_journal_page_last               1053
_journal_paper_doi               10.1107/S2056989018007351
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Mn (S O4) (C17 H13 N5 O2) (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C17 H21 Mn N5 O10 S, 2(H2 O)'
_chemical_formula_sum            'C17 H25 Mn N5 O12 S'
_chemical_formula_weight         578.42
_chemical_name_systematic
'Tetraaqua[<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)pyridine-2,6-dicarboxamide]sulfatomanganese(II) dihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'SHELXL-2014/7(Sheldrick, 2015)'
_cell_angle_alpha                78.92(3)
_cell_angle_beta                 81.04(3)
_cell_angle_gamma                68.43(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9333(18)
_cell_length_b                   8.9998(18)
_cell_length_c                   15.949(3)
_cell_measurement_reflns_used    3219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5378
_cell_measurement_theta_min      3.3166
_cell_volume                     1165.1(5)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2006)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2006)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2006)
;
_computing_molecular_graphics
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/7</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14157
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         3.317
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2006)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       Prism
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0475P)^2^+0.1434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                4440
_reflns_number_total             5299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cq2024sup1.cif
_cod_data_source_block           I
_cod_database_code               2242552
_cod_database_fobs_code          2242552
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.868
_shelx_hkl_checksum              93582
_shelx_res_checksum              44996