<i>catena</i>-Poly[[bis(ethanol-κ<i>O</i>)manganese(II)]-μ-2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-bis(olato)-κ^4^<i>O</i>^1^,<i>O</i>^6^:<i>O</i>^3^,<i>O</i>^4^]
Tanaka, Seiya; Himegi, Akiko; Ohishi, Tomomi; Fuyuhiro, Akira; Kawata, Satoshi; Acta Crystallographica Section E 70 (2014) m90–m91; doi:10.1107/S1600536814002396

data_2239435
_publ_section_title
;
 <i>catena</i>-Poly[[bis(ethanol-\k<i>O</i>)manganese(II)]-\m-2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-bis(olato)-\k^4^<i>O</i>^1^,<i>O</i>^6^:<i>O</i>^3^,<i>O</i>^4^]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m90
_journal_page_last               m91
_journal_paper_doi               10.1107/S1600536814002396
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mn (C6 Cl2 O4) (C2 H6 O)2]'
_chemical_formula_moiety         'C10 H12 Cl2 Mn O6'
_chemical_formula_sum            'C10 H12 Cl2 Mn O6'
_chemical_formula_weight         354.05
_chemical_name_systematic
<i>catena</i>-Poly[[bis(ethanol-\k<i>O</i>)manganese(II)]-\m-2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-bis(olato)-\k^4^<i>O</i>^1^,<i>O</i>^6^:<i>O</i>^3^,<i>O</i>^4^]
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.718(4)
_cell_angle_beta                 105.175(5)
_cell_angle_gamma                101.092(3)
_cell_formula_units_Z            1
_cell_length_a                   5.0784(5)
_cell_length_b                   8.1255(8)
_cell_length_c                   8.9003(9)
_cell_measurement_reflns_used    3040
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.08
_cell_volume                     333.35(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2002)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3298
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             179.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1534
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.0437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                1434
_reflns_number_total             1534
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is5335sup1.cf
_cod_data_source_block           I
_cod_database_code               2239435
_cod_database_fobs_code          2239435