Packing polymorphism in the structure of <i>trans</i>-aqua-[<i>N</i>,<i>N</i>'-bis-(salicyl-idene)ethane-1,2-di-amine-κ<sup>4</sup><i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']chlorido-manganese(III) monohydrate.
Reyes Perea, Juan Alberto; Bernès, Sylvain; Quintero Téllez, Ma Guadalupe; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 1778–1782; doi:10.1107/S2056989018015694

data_2311583
_publ_section_title
;
 Packing polymorphism in the structure of
 <i>trans</i>-aqua-[<i>N</i>,<i>N</i>'-bis-(salicyl-idene)ethane-1,2-di-amine-\k<sup>4</sup><i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']chlorido-manganese(III)
 monohydrate.
;
_journal_coeditor_code           VN2136
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1778
_journal_page_last               1782
_journal_paper_doi               10.1107/S2056989018015694
_journal_volume                  74
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Mn (C16 H14 N2 O2) Cl (H2 O)], H2 O'
_chemical_formula_moiety         'C16 H16 Cl Mn N2 O3, H2 O'
_chemical_formula_sum            'C16 H18 Cl Mn N2 O4'
_chemical_formula_weight         392.71
_chemical_melting_point          447
_chemical_name_common
'<i>trans</i>-Aqua[<i>N</i>,<i>N</i>'-bis(salicylidene)ethane-1,2-diamine-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']chloridomanganese(III) monohydrate'
_chemical_name_systematic
;<i>trans</i>-Aquachlorido{2,2'[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}manganese(III)
monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.153(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7083(4)
_cell_length_b                   7.2414(5)
_cell_length_c                   17.2768(13)
_cell_measurement_reflns_used    4867
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.4450
_cell_measurement_theta_min      3.6690
_cell_volume                     838.67(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10229
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.651
_diffrn_reflns_theta_min         3.039
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.233
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1381 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.017(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0269P)^2^+0.0549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                3647
_reflns_number_total             4080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2136sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311583
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.760
_shelx_hkl_checksum              90733
_shelx_res_checksum              57189