Crystal structure of hexaaquabis{2-[N-(4-pyridylcarbonyl)hydrazido] propionato}dimanganese(II) tetrahydrate, Mn~2~(H~2~O)~6~(C~9~H~7~N~3~O~3~) ~2~ · 4H~2~O
Z.-P. Kong; R.-L. Bao; X.-G. Zhou; Z. Pang; L. Jiang; Z.-X. Chen; B. Yue; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 85–86; doi:

data_8101707
_publ_section_title
;
Crystal structure of hexaaquabis{2-[N-(4-pyridylcarbonyl)hydrazido]
propionato}dimanganese(II) tetrahydrate, Mn~2~(H~2~O)~6~(C~9~H~7~N~3~O~3~)
~2~ &#x00B7; 4H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              85
_journal_page_last               86
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C9 H17 Mn N3 O8'
_chemical_formula_weight         350.20
_chemical_name_systematic
; 
hexaaqua-bis{2-[N-(4-pyridylcarbonyl)hydrazido]propionato}dimanganese(II) 
dihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.506(5)
_cell_angle_beta                 79.991(5)
_cell_angle_gamma                82.466(5)
_cell_formula_units_Z            2
_cell_length_a                   7.553(3)
_cell_length_b                   9.381(4)
_cell_length_c                   11.071(4)
_cell_measurement_reflns_used    592
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.348
_cell_measurement_theta_min      2.373
_cell_volume                     706.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3270
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        3.39
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_correction_T_min  0.7923
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       othorhombic
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.4099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                2198
_reflns_number_total             2725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1441.cff
_cod_data_source_block           f40514c
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101707