The crystal structure of bis(2-oxidopyridin-1-ium-3-carboxylato-κ2 O,O′)-(phenantroline-κ2 N,N′)manganese(II) - methanol (1/3), C27H28N4O9Mn
Men, Xiaoxia; Zhang, Zhongyu; Li, Xiaoli; Sun, Weiqin; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1263–1265; doi:10.1515/ncrs-2021-0297

data_8104581
_publ_section_title
;
 The crystal structure of bis(2-oxidopyridin-1-ium-3-carboxylato-\k2
 O,O&#x2032;)-(phenantroline-\k2 N,N&#x2032;)manganese(II) - methanol
 (1/3), C27H28N4O9Mn
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1263
_journal_page_last               1265
_journal_paper_doi               10.1515/ncrs-2021-0297
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C24 H16 Mn N4 O6, 3(C H4 O)'
_chemical_formula_sum            'C27 H28 Mn N4 O9'
_chemical_formula_weight         607.47
_chemical_name_systematic
;
2-Hydroxypyridine-3-carboxylic acid 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'
_cell_angle_alpha                90
_cell_angle_beta                 100.2980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0269(7)
_cell_length_b                   14.1702(10)
_cell_length_c                   20.0750(14)
_cell_measurement_reflns_used    3690
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.569
_cell_measurement_theta_min      2.514
_cell_volume                     2806.4(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19168
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.140
_diffrn_reflns_theta_min         1.769
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0395P)^2^+0.6435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4175
_reflns_number_total             6216
_cod_data_source_file            suppl_j_ncrs-2021-0297_suppl.cif
_cod_data_source_block           3
_cod_database_code               8104581
_shelx_res_checksum              61058