<i>trans</i>-Diaquabis(pyridazine-3-carboxylato-κ^2^<i>N</i>,<i>O</i>)magnesium(II) dihydrate
Michał Gryz; Wojciech Starosta; Janusz Leciejewicz; Acta Crystallographica Section E 62 (2006) m123–m124; doi:10.1107/S1600536805041516

data_2207777
_publ_section_title
;<i>trans</i>-Diaquabis(pyridazine-3-carboxylato-\k^2^<i>N</i>,<i>O</i>)magnesium(II)
 dihydrate
;
_journal_coeditor_code           HB6299
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m123
_journal_page_last               m124
_journal_paper_doi               10.1107/S1600536805041516
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mg (C5 H3 N2 O2)2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C10 H10 Mg N4 O6 , 2H2 O'
_chemical_formula_sum            'C10 H14 Mg N4 O8'
_chemical_formula_weight         342.56
_chemical_name_systematic
;
trans-Diaquabis(pyridazine-3-carboxylato-\k^2^N,O)magnesium(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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                79.23(3)
_cell_angle_beta                 88.91(3)
_cell_angle_gamma                71.93(3)
_cell_formula_units_Z            1
_cell_length_a                   5.3380(11)
_cell_length_b                   7.4680(15)
_cell_length_c                   9.6410(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     358.63(15)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_computing_molecular_graphics    'XP (Siemens, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       \w/2\q
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2327
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        2.08
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Please give details)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             178
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0413
_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^)+(0.089P)^2^+0.0392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                1463
_reflns_number_total             2117
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6299.cif
_cod_data_source_block           I
_cod_original_cell_volume        358.63(13)
_cod_database_code               2207777
_cod_database_fobs_code          2207777