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_2018374
_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          '[Ca (C8 H7 O2)2 (H2 O)2] , H2 O'
_chemical_formula_moiety         'C16 H18 Ca O6, H2 O'
_chemical_formula_sum            'C16 H20 Ca O7'
_chemical_formula_weight         364.40
_chemical_name_systematic
;
<i>catena</i>-poly[[[diaqua(phenylacetato-\k^2^<i>O</i>,<i>O</i>')calcium(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                 92.520(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.2249(10)
_cell_length_b                   6.6941(3)
_cell_length_c                   17.8109(5)
_cell_measurement_reflns_used    4276
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3481.1(2)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)
;
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)
;
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and X-SEED (Barbour, 2001)
;
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       37
_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            7271
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0414P)^2^+1.8220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                2429
_reflns_number_total             3814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3204.cif
_cod_data_source_block           CaPAA
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018374
_cod_database_fobs_code          2018374