Crystal structure and spectroscopic analysis of a new oxalate-bridged Mn^II^ compound: <i>catena</i>-poly[guanidinium [[aquachloridomanganese(II)]-μ~2~-oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^] monohydrate]
Sehimi, Hiba; Chérif, Ichraf; Zid, Mohamed Faouzi; Acta Crystallographica Section E 72 (2016) 724–729; doi:10.1107/S2056989016006605

data_2241657
_publ_section_title
;
 Crystal structure and spectroscopic analysis of a new oxalate-bridged
 Mn^II^ compound: <i>catena</i>-poly[guanidinium
 [[aquachloridomanganese(II)]-\m~2~-oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^]
 monohydrate]
;
_journal_coeditor_code           ZL2659
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              724
_journal_page_last               729
_journal_paper_doi               10.1107/S2056989016006605
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C1 H6 N3) [Mn (C2 O4) Cl1 (H2 O1)], H2 O1'
_chemical_formula_moiety         'C2 H2 Cl1 Mn1 O5 -, C1 H6 N3 +, H2 O1'
_chemical_formula_sum            'C3 H10 Cl Mn N3 O6'
_chemical_formula_weight         274.53
_chemical_name_systematic
'<i>catena</i>-Poly[guanidinium [[aquachloridomanganese(II)]-\m~2~-oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^] monohydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                84.46(3)
_cell_angle_beta                 78.15(4)
_cell_angle_gamma                88.57(6)
_cell_formula_units_Z            2
_cell_length_a                   6.740(5)
_cell_length_b                   7.514(7)
_cell_length_c                   9.810(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     484.0(6)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4226
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.967
_diffrn_reflns_theta_min         2.131
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.7180
_exptl_absorpt_correction_T_min  0.5509
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       Prism
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2114
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0340P)^2^+0.1929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                2018
_reflns_number_total             2114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2659sup1.cif
_cod_data_source_block           I
_cod_database_code               2241657
_shelx_hkl_checksum              6815
_shelx_res_checksum              12684
_cod_database_fobs_code 2241657