Diaquabis(cinnamato-κ^2^<i>O</i>,<i>O</i>')cadmium
Chooset, Sirinart; Cunningham, Bryan; Kantacha, Anob; Zeller, Matthias; Wongnawa, Sumpun; Acta Crystallographica Section E 70 (2014) m106–m107; doi:10.1107/S160053681400364X

data_2239376
_publ_section_title
;
 Diaquabis(cinnamato-\k^2^<i>O</i>,<i>O</i>')cadmium
;
_journal_coeditor_code           LH5688
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m106
_journal_page_last               m107
_journal_paper_doi               10.1107/S160053681400364X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C9 H7 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H18 Cd O6'
_chemical_formula_sum            'C18 H18 Cd O6'
_chemical_formula_weight         442.72
_chemical_name_systematic
;
Diaquabis(cinnamato-\k^2^<i>O</i>,<i>O</i>')cadmium
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.9130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7872(12)
_cell_length_b                   5.3498(5)
_cell_length_c                   13.8817(14)
_cell_measurement_reflns_used    4501
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4283
_cell_measurement_theta_min      2.9793
_cell_volume                     862.30(15)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction
;
SAINT (Bruker, 2012) and SHELXTL (Sheldrick, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008) and <i>SHELXLE</i> (H\"ubschle <i>et
al.</i>, 2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5087
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.428
_diffrn_reflns_theta_min         2.979
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.420
_refine_ls_abs_structure_details
;
Flack parameter determined using 1059 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.018(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                2529
_reflns_number_total             2531
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5688sup1.cf
_cod_data_source_block           I
_cod_database_code               2239376
_cod_database_fobs_code          2239376
_shelx_estimated_absorpt_t_min   0.6174
_shelx_estimated_absorpt_t_max   0.7462
_shelx_hkl_checksum              68784
_shelx_res_checksum              32725
_shelxl_version_number           .2013