<i>trans</i>-Tetraaquabis(pyridazine-4-carboxylato-κ<i>O</i>)magnesium(II) dihydrate
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 67 (2011) m316–; doi:10.1107/S1600536811004168

data_2229439
_publ_section_title
;
 <i>trans</i>-Tetraaquabis(pyridazine-4-carboxylato-\k<i>O</i>)magnesium(II)
 dihydrate
;
_journal_coeditor_code           KP2307
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m316
_journal_paper_doi               10.1107/S1600536811004168
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mg (C5 H3 N2 O2)2 (H 2O)4], 2H2O'
_chemical_formula_moiety         'C10 H14 Mg N4 O8, 2(H2 O)'
_chemical_formula_sum            'C10 H18 Mg N4 O10'
_chemical_formula_weight         378.59
_chemical_name_common            'Magnesium pyridazinate hydrate'
_chemical_name_systematic
;
<i>trans</i>-Tetraaquabis(pyridazine-4-carboxylato-\k<i>O</i>)magnesium(II)
dihydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2571(15)
_cell_length_b                   11.688(2)
_cell_length_c                   10.550(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     849.3(3)
_computing_cell_refinement       'KM-4 Software (Kuma, 1996)'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       'profile data from \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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2007
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        1.25
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.98655
_exptl_absorpt_correction_T_min  0.96836
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0628P)^2^+0.2930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                1136
_reflns_number_total             1873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2307.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229439
_cod_database_fobs_code          2229439