Magnesium, calcium and strontium salts of phenylacetic acid
Arlin, Jean-Baptiste; Kennedy, Alan R.; Shankland, Kenneth; Acta Crystallographica Section C 68 (2012) m29–m33; doi:10.1107/S0108270111055284

data_2018375
_publ_section_title
;
 Magnesium, calcium and strontium salts of phenylacetic acid
;
_journal_coeditor_code           GZ3204
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m29
_journal_page_last               m33
_journal_paper_doi               10.1107/S0108270111055284
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sr (C8 H7 O2)2 (H2 O)2] , H2 O'
_chemical_formula_moiety         'C16 H18 O6 Sr, H2 O'
_chemical_formula_sum            'C16 H20 O7 Sr'
_chemical_formula_weight         411.94
_chemical_name_systematic
;
<i>catena</i>-poly[[[diaqua(phenylacetato-
\k^2^<i>O</i>,<i>O</i>')strontium(II)]-
\m~3~-phenylacetato-1':1:1''\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
monohydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.453(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.5111(15)
_cell_length_b                   6.8560(5)
_cell_length_c                   17.7229(11)
_cell_measurement_reflns_used    4111
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      2.51
_cell_volume                     3579.3(4)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Gemini'
_diffrn_measurement_method       \w
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20190
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  0.7667
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                3175
_reflns_number_total             4034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3204.cif
_cod_data_source_block           SrPAA
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018375
_cod_database_fobs_code          2018375