Crystal structure of a polymeric calcium levulinate dihydrate: <i>catena</i>-poly[[diaquacalcium]-bis(μ~2~-4-oxobutanoato)]
Amarasekara, Ananda S.; Sterling-Wells, Dominique T.; Ordonez, Carlos; Ohoueu, Marie-Josiane; Fonari, Marina S.; Acta Crystallographica Section E 71 (2015) 494–497; doi:10.1107/S2056989015006696

data_2240607
_publ_section_title
;
 Crystal structure of a polymeric calcium levulinate dihydrate:
 <i>catena</i>-poly[[diaquacalcium]-bis(\m~2~-4-oxobutanoato)]
;
_journal_coeditor_code           ZS2328
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              494
_journal_page_last               497
_journal_paper_doi               10.1107/S2056989015006696
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ca (C5 H7 O3)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H18 Ca O8'
_chemical_formula_sum            'C10 H18 Ca O8'
_chemical_formula_weight         306.32
_chemical_name_common            'calcium levulinate dihydrate'
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquacalcium]-bis(\m~2~-4-oxobutanoato)]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.644(3)
_cell_length_b                   9.9627(19)
_cell_length_c                   7.8160(15)
_cell_measurement_reflns_used    8589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.31
_cell_volume                     1373.9(4)
_computing_cell_refinement
;
SAINT  (Bruker, 2005)
;
_computing_data_collection
;
APEX2  (Bruker, 2005)
;
_computing_data_reduction
;
SAINT  (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_publication_material
;
SHELXTL  (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11806
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.94
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+1.0525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                1571
_reflns_number_total             1664
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2328sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1373.9(5)
_cod_original_sg_symbol_Hall     '-P 2n 2ab '
_cod_original_sg_symbol_H-M      'P b c n '
_cod_database_code               2240607
_cod_database_fobs_code          2240607