Crystal structure of aquachloro[N,N'-bis(3-ethoxy-salicylidene)ethylenediiminato] manganese(III) dihydrate, [Mn(C~20~H~22~N~2~O~4~)Cl(H~2~O)] · 2H~2~O
Hwang, I.-C.; Ha, K.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 363–364; doi:

data_8102015
_publ_section_title
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Crystal structure of aquachloro[N,N'-bis(3-ethoxy-salicylidene)ethylenediiminato]
manganese(III) dihydrate, [Mn(C~20~H~22~N~2~O~4~)Cl(H~2~O)] &#x00B7; 2H~2~O
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              363
_journal_page_last               364
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C20 H24 Cl Mn N2 O5, 2(H2 O)'
_chemical_formula_structural     '[Mn(C20H22N2O4)Cl(H2O)] &#x00B7; 2H2O'
_chemical_formula_sum            'C20 H28 Cl Mn N2 O7'
_chemical_formula_weight         498.83
_chemical_name_systematic
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aquachloro[N,N'-bis(3-ethoxysalicylidene)ethylenediiminato]manganese(III) 
dihydrate 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.990(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8626(13)
_cell_length_b                   13.9595(15)
_cell_length_c                   14.0048(16)
_cell_measurement_reflns_used    4198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.49
_cell_volume                     2250.3(4)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13910
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+0.1053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                4257
_reflns_number_total             5229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1832.cff
_cod_data_source_block           49sal
_cod_depositor_comments
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 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-11
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_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102015