Synthesis, crystal structure and magnetic properties of a one-dimensional Mn^2+^ complex constructed from (+)-dibenzoyltartaric acid and 2,2'-bipyridine
Jiao, Yuan; Jin, Fu-Ning; Feng, Si-Si; Wang, Ai; Englert, Ulli; Acta Crystallographica Section C 77 (2021) 707–712; doi:10.1107/S2053229621010627

data_2022577
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of a one-dimensional
 Mn^2+^ complex constructed from (+)-dibenzoyltartaric acid and
 2,2'-bipyridine
;
_journal_coeditor_code           QF3051
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              707
_journal_page_last               712
_journal_paper_doi               10.1107/S2053229621010627
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_iupac
'[Mn (C18 H12 O8) (C10 H8 N2) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C28 H24 Mn N2 O10, 2(H2 O)'
_chemical_formula_sum            'C28 H28 Mn N2 O12'
_chemical_formula_weight         639.46
_chemical_name_common            'compound (I)'
_chemical_name_systematic
;<i>catena</i>-Poly[[[diaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')manganese(II)]-\m-2,3-bis(benzoyloxy)butanedioato-\k^2^<i>O</i>^2^:<i>O</i>^3^]
dihydrate]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8600(16)
_cell_length_b                   16.2330(9)
_cell_length_c                   23.103(2)
_cell_measurement_reflns_used    49038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.5
_cell_volume                     2947.7(7)
_computing_cell_refinement
;
XDS CORRECT (Kabsch, 2010)
;
_computing_data_collection
;
<i>HKL2000</i> (Zbyszek & Wladek, 1997)
;
_computing_data_reduction
;
XDS INTEGRATE (Kabsch, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.079
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'mardtb with mar165 CCD'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.750
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55869
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         30.907
_diffrn_reflns_theta_min         1.860
_diffrn_source                   'BSRF, beamline 3W1A'
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.807
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3225 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0500P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                7592
_reflns_number_total             7919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3051sup1.cif
_cod_data_source_block           I
_cod_database_code               2022577
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.891
_shelx_hkl_checksum              95224
_shelx_res_checksum              5848
_cod_database_fobs_code 2022577