Triclinic Form of Tetraaqua(orotato-<i>N</i>,<i>O</i>)magnesium(II) Hydrate at 153K
Mutikainen, I.; Hämäläinen, R.; Klinga, M.; Orama, O.; Turpeinen, U.; Acta Crystallographica Section C 52 (1996) 2480–2482; doi:10.1107/S0108270196006567

data_2005551
_publ_section_title
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 Triclinic Form of Tetraaqua(orotato-<i>N</i>,<i>O</i>)magnesium(II)
 Hydrate at 153K
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2480
_journal_page_last               2482
_journal_paper_doi               10.1107/S0108270196006567
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mg (C5 H2 N2 O4) (H2 O)4] , H2 O'
_chemical_formula_sum            'C5 H12 Mg N2 O9'
_chemical_formula_weight         268.48
_chemical_name_systematic
;
  Tetraaqua(orotato)magnesium(II) Hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                80.53(3)
_cell_angle_beta                 71.16(3)
_cell_angle_gamma                67.56(3)
_cell_formula_units_Z            2
_cell_length_a                   7.135(1)
_cell_length_b                   8.338(2)
_cell_length_c                   10.089(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      6.0
_cell_measurement_theta_min      3.5
_cell_volume                     524.5(2)
_computing_cell_refinement
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_data_collection       'AFC7S software'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    SHELXTL-PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.0(10)
_diffrn_measurement_device       'Rigaku AFC-7S'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2143
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   '\y-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      1.70(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.245
_refine_ls_extinction_coef       0.121(8)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment
'H atoms refined free with isotropic temperature factors'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_obs          0.0328
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.2995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0859
_refine_ls_wR_factor_obs         0.0855
_reflns_number_observed          2088
_reflns_number_total             2143
_reflns_observed_criterion       F^2^>2\s(F^2^)
_cod_data_source_file            sk1023.cif
_cod_data_source_block           mgorot
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.2995P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.2995P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2005551