Crystal structure of <i>catena-</i>poly[calcium-di-μ~3~-benzoato-κ^6^<i>O</i>,<i>O</i>':<i>O</i>-μ~2~-(dimethyl sulfoxide)-κ^2^<i>O</i>:<i>O</i>]
Voronova, Anna S.; Petrusenko, Svitlana R.; Goreshnik, Evgeny; Acta Crystallographica Section E 71 (2015) 906–909; doi:10.1107/S2056989015012487

data_2240906
_publ_section_title
;
 Crystal structure of
 <i>catena-</i>poly[calcium-di-\m~3~-benzoato-\k^6^<i>O</i>,<i>O</i>':<i>O</i>-\m~2~-(dimethyl
 sulfoxide)-\k^2^<i>O</i>:<i>O</i>]
;
_journal_coeditor_code           ZS2334
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              906
_journal_page_last               909
_journal_paper_doi               10.1107/S2056989015012487
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ca (C7 H5 O2)2 (C2 H6 O S)]'
_chemical_formula_moiety         'C16 H16 Ca O5 S'
_chemical_formula_sum            'C16 H16 Ca O5 S'
_chemical_formula_weight         360.43
_chemical_name_systematic
'<i>catena</i>-Poly[calcium-di-\m~3~-benzoato-\k^6^<i>O</i>,<i>O</i>':<i>O</i>-\m~2~-(dimethyl sulfoxide)-\k^2^<i>O</i>:<i>O</i>]'
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.531(2)
_cell_length_b                   9.5351(8)
_cell_length_c                   6.9330(4)
_cell_measurement_reflns_used    1872
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.6944
_cell_measurement_theta_min      2.2799
_cell_volume                     1687.8(2)
_computing_cell_refinement
;
CrystalClear (Rigaku, 1999)
;
_computing_data_collection
;
CrystalClear (Rigaku, 1999)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 1999)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1993).
;
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device
;
Rigaku Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3704
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.394
_refine_ls_abs_structure_details
;
Flack <i>x</i>
determined using 557 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1897
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0400P)^2^+0.7932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                1676
_reflns_number_total             1897
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2334sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1687.7(2)
_cod_database_code               2240906
_cod_database_fobs_code 2240906