Strontium Acetate Nitrate Trihydrate, [Sr~2~(CH~3~COO)~2~(NO~3~)~2~(H~2~O)~3~]
Lengauer, Christian L.; Giester, Gerald; Acta Crystallographica Section C 53 (1997) 870–872; doi:10.1107/S0108270197002990

data_2006345
_publ_section_title
;
 Strontium Acetate Nitrate Trihydrate,
 [Sr~2~(CH~3~COO)~2~(NO~3~)~2~(H~2~O)~3~]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              870
_journal_page_last               872
_journal_paper_doi               10.1107/S0108270197002990
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Sr (C2 H3 O2) (N1 O3)] , 1.5H2 O1'
_chemical_formula_structural     'Sr (C2 H3 O2) (N1 O3) (H2 O1)1.5'
_chemical_formula_sum            'C2 H6 N O6.5 Sr'
_chemical_formula_weight         235.69
_chemical_name_common            Strontiumnitratoacetate-Hemitrihydrate
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.427(4)
_cell_angle_beta                 95.662(4)
_cell_angle_gamma                90.264(4)
_cell_formula_units_Z            4
_cell_length_a                   7.5893(4)
_cell_length_b                   7.9361(5)
_cell_length_c                   12.7930(7)
_cell_measurement_reflns_used    210
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      15.5
_cell_volume                     742.24(7)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics    'ATOMS3.2 (Dowty, 1995)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996a)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1996b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe AED-2 diffractometer'
_diffrn_measurement_method       '\w/2\q 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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8746
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.252
_exptl_absorpt_correction_T_max  0.2576
_exptl_absorpt_correction_T_min  0.1073
_exptl_absorpt_correction_type
'empirical via \y scans (EMPIR; Stoe & Cie, 1992)'
_exptl_absorpt_process_details   'correction using EMPIR (Stoe & Cie, 1992)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.737
_refine_ls_extinction_coef       0.0102(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_obs          .0274
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0177P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0610
_refine_ls_wR_factor_obs         .0563
_reflns_number_observed          3279
_reflns_number_total             4305
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1134.cif
_cod_data_source_block           BOH94
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0177P)^2^] 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^)+(0.0177P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

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

2019-11-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C4 H12 N2 O13 Sr2'
_cod_original_formula_weight         471.38
_cod_original_formula_iupac          '[Sr2 (C2 H3 O2)2 (N1 O3)2] , 3H2 O1'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        742.26(7)
_cod_database_code               2006345