A novel three-dimensional Sr^II^ coordination polymer based on benzene-1,2,4,5-tetracarboxylate: hydrothermal synthesis, crystal structure and spectroscopic and thermal studies
Trifa, Chahrazed; Mokhtari, Samia; Bouacida, Sofiane; Boudaren, Chaouki; Boudraa, Mhamed; Merazig, Hocine; Acta Crystallographica Section C 73 (2017) 369–375; doi:10.1107/S2053229617003850

data_2020818
_publ_section_title
;
 A novel three-dimensional Sr^II^ coordination polymer based on
 benzene-1,2,4,5-tetracarboxylate: hydrothermal synthesis, crystal
 structure and spectroscopic and thermal studies
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              369
_journal_page_last               375
_journal_paper_doi               10.1107/S2053229617003850
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Sr2 (C10 H2 O8) (H2 O1)]'
_chemical_formula_moiety         'C10 H4 O9 Sr2'
_chemical_formula_sum            'C10 H4 O9 Sr2'
_chemical_formula_weight         443.37
_chemical_name_systematic
;
Poly[aqua(\m~12~-benzene-1,2,4,5-tetracarboxylato)distrontium(II)]
;
_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_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                 97.5210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1694(3)
_cell_length_b                   17.2478(5)
_cell_length_c                   7.7689(2)
_cell_measurement_reflns_used    2975
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      3.55
_cell_volume                     1085.25(6)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
APEX2 (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008) within WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5421
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.6
_exptl_absorpt_coefficient_mu    9.882
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.9793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                1350
_reflns_number_total             1576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fn3228sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2020818
_cod_database_fobs_code 2020818