data_4060216 _journal_name_full 'Organometallics' _journal_year 2004 _chemical_name_common 'manganese(II) formate' _chemical_formula_sum 'C2 H2 Mn O4' _chemical_formula_weight 144.97 _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P2(1)/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.7203(12) _cell_length_b 10.2070(11) _cell_length_c 14.9556(15) _cell_angle_alpha 90.00 _cell_angle_beta 91.439(2) _cell_angle_gamma 90.00 _cell_volume 1788.6(3) _cell_formula_units_Z 12 _cell_measurement_temperature 243(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'polyhedra' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max '0.6' _exptl_crystal_size_mid '0.5' _exptl_crystal_size_min '0.3' _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.615 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 852 _exptl_absorpt_coefficient_mu 2.130 _exptl_absorpt_correction_type 'semi-empirical' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'T_min/T_max = 0.100215' _diffrn_ambient_temperature 243(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SMART CCD' _diffrn_measurement_method 'omega-scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10530 _diffrn_reflns_av_R_equivalents 0.0487 _diffrn_reflns_av_sigmaI/netI 0.0621 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.18 _diffrn_reflns_theta_max 28.30 _reflns_number_total 4201 _reflns_number_gt 3581 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+2.5248P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4201 _refine_ls_number_parameters 193 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0595 _refine_ls_R_factor_gt 0.0497 _refine_ls_wR_factor_ref 0.1225 _refine_ls_wR_factor_gt 0.1177 _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_restrained_S_all 1.084 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.25685(4) 0.92065(4) 0.13112(3) 0.01768(13) Uani 1 1 d . . . Mn2 Mn 0.23978(4) 1.10714(5) 0.31304(3) 0.02038(14) Uani 1 1 d . . . Mn3 Mn 0.0000 1.0000 0.0000 0.02406(18) Uani 1 2 d S . . Mn4 Mn 0.5000 1.0000 0.0000 0.02505(19) Uani 1 2 d S . . O1 O 0.3512(2) 1.0808(2) 0.19585(16) 0.0250(5) Uani 1 1 d . . . O2 O 0.3156(2) 0.9340(2) 0.36588(16) 0.0332(6) Uani 1 1 d . . . O3 O 0.1542(2) 0.7423(2) 0.10734(15) 0.0246(5) Uani 1 1 d . . . O4 O 0.1859(2) 1.0290(2) 0.02059(16) 0.0266(5) Uani 1 1 d . . . O5 O 0.3048(2) 0.7995(2) 0.24826(15) 0.0244(5) Uani 1 1 d . . . O6 O 0.12778(19) 1.0074(2) 0.21772(16) 0.0242(5) Uani 1 1 d . . . O7 O 0.4008(2) 0.8413(2) 0.06163(16) 0.0260(5) Uani 1 1 d . . . O8 O -0.0211(2) 1.2097(3) -0.00299(19) 0.0385(7) Uani 1 1 d . . . O9 O 0.1074(2) 1.1278(2) 0.40578(18) 0.0341(6) Uani 1 1 d . . . O10 O -0.0357(2) 0.9984(3) 0.14099(18) 0.0394(7) Uani 1 1 d . . . O11 O 0.6536(2) 0.8947(3) 0.0352(2) 0.0384(7) Uani 1 1 d . . . O12 O 0.5124(2) 1.1094(3) 0.12303(19) 0.0432(7) Uani 1 1 d . . . C1 C 0.4481(3) 1.1313(4) 0.1843(3) 0.0346(9) Uani 1 1 d . . . H1 H 0.4735 1.1924 0.2274 0.042 Uiso 1 1 calc R . . C2 C 0.4327(3) 0.7226(4) 0.0552(3) 0.0328(8) Uani 1 1 d . . . H2 H 0.4932 0.7056 0.0168 0.039 Uiso 1 1 calc R . . C3 C 0.3289(3) 0.8266(3) 0.3291(2) 0.0285(8) Uani 1 1 d . . . H3 H 0.3598 0.7588 0.3646 0.034 Uiso 1 1 calc R . . C4 C 0.0776(3) 0.7132(3) 0.0489(3) 0.0340(8) Uani 1 1 d . . . H4 H 0.0628 0.6235 0.0400 0.041 Uiso 1 1 calc R . . C5 C 0.0206(3) 1.0144(4) 0.2095(2) 0.0313(8) Uani 1 1 d . . . H5 H -0.0197 1.0338 0.2615 0.038 Uiso 1 1 calc R . . C6 C 0.2422(3) 1.1001(4) -0.0324(2) 0.0312(8) Uani 1 1 d . . . H6 H 0.2003 1.1530 -0.0728 0.037 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.0177(3) 0.0168(2) 0.0185(2) 0.00093(17) 0.00126(18) -0.00035(17) Mn2 0.0223(3) 0.0173(2) 0.0216(3) -0.00319(18) 0.00098(19) -0.00010(18) Mn3 0.0165(4) 0.0290(4) 0.0264(4) 0.0044(3) -0.0036(3) -0.0010(3) Mn4 0.0192(4) 0.0272(4) 0.0291(4) 0.0047(3) 0.0075(3) -0.0034(3) O1 0.0228(13) 0.0229(12) 0.0295(12) -0.0035(9) 0.0046(10) -0.0042(9) O2 0.0474(17) 0.0251(12) 0.0267(13) -0.0030(10) -0.0080(11) 0.0070(11) O3 0.0214(13) 0.0243(12) 0.0277(12) 0.0014(9) -0.0057(9) -0.0006(9) O4 0.0171(12) 0.0354(13) 0.0273(12) 0.0105(10) -0.0022(9) -0.0044(10) O5 0.0283(13) 0.0206(11) 0.0242(12) 0.0012(9) -0.0023(9) -0.0009(9) O6 0.0167(12) 0.0278(12) 0.0280(12) -0.0039(9) 0.0019(9) 0.0001(9) O7 0.0242(13) 0.0238(12) 0.0302(13) 0.0038(10) 0.0083(10) 0.0001(9) O8 0.0383(16) 0.0292(14) 0.0470(16) 0.0018(12) -0.0196(13) 0.0013(11) O9 0.0375(16) 0.0249(13) 0.0406(15) -0.0059(11) 0.0161(12) -0.0020(11) O10 0.0217(14) 0.067(2) 0.0290(14) 0.0007(12) -0.0030(11) 0.0001(12) O11 0.0218(14) 0.0418(16) 0.0518(17) 0.0156(13) 0.0076(12) -0.0004(11) O12 0.0317(16) 0.0613(19) 0.0371(15) -0.0090(13) 0.0126(12) -0.0193(13) C1 0.029(2) 0.042(2) 0.033(2) -0.0096(16) 0.0028(16) -0.0130(17) C2 0.029(2) 0.0309(19) 0.040(2) 0.0015(16) 0.0167(16) 0.0001(15) C3 0.036(2) 0.0239(17) 0.0251(17) 0.0038(13) -0.0064(14) 0.0037(14) C4 0.036(2) 0.0209(17) 0.044(2) -0.0019(15) -0.0104(17) -0.0031(15) C5 0.0251(19) 0.042(2) 0.0268(18) -0.0022(15) 0.0054(15) -0.0018(15) C6 0.025(2) 0.037(2) 0.0314(19) 0.0131(15) -0.0033(14) -0.0015(15)