Alkali and alkaline earth coordination polymers constructed from benzene-1,2,4,5-tetracarboxylic acid and flexible dicarboxylate acid ligands: syntheses, structures and spectroscopic and thermal properties
Lifa, Said; Trifa, Chahrazed; Bouacida, Sofiane; Boudaren, Chaouki; Merazig, Hocine; Acta Crystallographica Section C 77 (2021) 90–99; doi:10.1107/S2053229621000085

data_2022314
_publ_section_title
;
 Alkali and alkaline earth coordination polymers constructed from
 benzene-1,2,4,5-tetracarboxylic acid and flexible dicarboxylate acid
 ligands: syntheses, structures and spectroscopic and thermal properties
;
_journal_coeditor_code           OC3008
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              90
_journal_page_last               99
_journal_paper_doi               10.1107/S2053229621000085
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Sr2 (C2 O4) (C10 H4 O8) (H2 O)2]'
_chemical_formula_moiety         'C12 H8 O14 Sr2'
_chemical_formula_sum            'C12 H8 O14 Sr2'
_chemical_formula_weight         551.42
_chemical_name_systematic
Poly[aqua(\m~8~-2,5-dicarboxybenzene-1,4-dicarboxylato-\k^12^<i>O</i>^1^:<i>O</i>^1'^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^2'^:<i>O</i>^2'^:<i>O</i>^4^:<i>O</i>^4'^,<i>O</i>^5^:<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^5'^)strontium(II)]
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.938(7)
_cell_angle_beta                 107.918(6)
_cell_angle_gamma                101.824(6)
_cell_formula_units_Z            1
_cell_length_a                   7.0691(11)
_cell_length_b                   7.8482(12)
_cell_length_c                   7.9767(12)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      36.05
_cell_measurement_theta_min      3.37
_cell_volume                     398.74(11)
_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)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 2002)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10965
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.048
_diffrn_reflns_theta_min         4.886
_diffrn_source                   'Enraf--Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.771
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3740
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.0825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                3618
_reflns_number_total             3740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oc3008sup1.cif
_cod_data_source_block           Sr
_cod_depositor_comments
'Adding full bibliography for 2022313--2022314.cif.'
_cod_database_code               2022314
_cod_database_fobs_code          2022314