Diaquabis(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)magnesium(II) dihydrate methanol disolvate
Xi-Shi Tai; Jie Yin; Ming-Yang Hao; Acta Crystallographica Section E 63 (2007) m1850–m1850; doi:10.1107/S1600536807027687

data_2214218
_publ_section_title
;
 Diaquabis(quinoline-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)magnesium(II)
 dihydrate methanol disolvate
;
_journal_coeditor_code           HB2431
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1850
_journal_page_last               m1850
_journal_paper_doi               10.1107/S1600536807027687
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mg (C10 H6 N O2)2 (H2 O)2] , 2H2 O , 2C H4 O'
_chemical_formula_moiety         'C20 H16 Mg N2 O6 , 2C H4 O , 2H2 O'
_chemical_formula_sum            'C22 H28 Mg N2 O10'
_chemical_formula_weight         504.77
_chemical_name_systematic
;
Diaquabis(quinoline-2-carboxylato-\k^2^N,O)magnesium(II) dihydrate methanol
disolvate
;
_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           SHELXL97
_cell_angle_alpha                75.677(5)
_cell_angle_beta                 74.138(5)
_cell_angle_gamma                70.160(5)
_cell_formula_units_Z            1
_cell_length_a                   7.129(3)
_cell_length_b                   9.038(3)
_cell_length_c                   10.846(4)
_cell_measurement_reflns_used    318
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.16
_cell_measurement_theta_min      2.44
_cell_volume                     623.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5796
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0637
_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^)+(0.04P)^2^+0.11P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                1640
_reflns_number_total             2445
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2431.cif
_cod_data_source_block           I
_cod_database_code               2214218