Synthesis, crystal structure, and thermal properties of poly[aqua(μ~5~-2,5-dicarboxybenzene-1,4-dicarboxylato)strontium]
Mokhtari, Samia; Chahrazed, Trifa; Bouacida, Sofiane; Boudaren, Chaouki; Abdelbaky, Mohammed S.M.; García-Granda, Santiago; Acta Crystallographica Section E 76 (2020) 354–359; doi:10.1107/S2056989020002005

data_2243279
_publ_section_title
;
 Synthesis, crystal structure, and thermal properties of
 poly[aqua(\m~5~-2,5-dicarboxybenzene-1,4-dicarboxylato)strontium]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              354
_journal_page_last               359
_journal_paper_doi               10.1107/S2056989020002005
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Sr (C10 H4 O8) (H2 O1)]'
_chemical_formula_moiety         'C10 H6 O9 Sr'
_chemical_formula_sum            'C10 H6 O9 Sr'
_chemical_formula_weight         357.77
_chemical_name_systematic
;
Poly[aqua(\m~5~-2,5-dicarboxybenzene-1,4-dicarboxylato)strontium]
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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   mixed
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.662(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.8191(7)
_cell_length_b                   11.9726(3)
_cell_length_c                   7.1467(2)
_cell_measurement_reflns_used    5087
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      30.9160
_cell_measurement_theta_min      2.9180
_cell_volume                     2209.05(10)
_computing_cell_refinement
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2015)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2015)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16106
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.454
_diffrn_reflns_theta_min         2.915
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Oxford Diffraction, 2015)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+3.2810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                2700
_reflns_number_total             3417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5542sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243279
_cod_database_fobs_code 2243279