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_2022313
_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          '[K2 (C4 H2 O4) (C10 H6 O8) (H2 O)2]'
_chemical_formula_moiety         'C14 H12 K2 O14'
_chemical_formula_sum            'C14 H12 K2 O14'
_chemical_formula_weight         482.44
_chemical_name_systematic
;Poly[aqua(\m~6~-benzene-1,2,4,5-tetracarboxylic
acid-\k^8^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2'^:<i>O</i>^4^:<i>O</i>^4^,<i>O</i>^5^:<i>O</i>^5'^)(\m-but-2-enedioato-\k^2^<i>O</i>^1^:<i>O</i>^4^)potassium(I)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.687(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3359(2)
_cell_length_b                   17.0987(5)
_cell_length_c                   6.5405(2)
_cell_measurement_reflns_used    4306
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.46
_cell_measurement_theta_min      3.54
_cell_volume                     872.13(4)
_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)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 2008) and
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.993
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15178
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.753
_diffrn_reflns_theta_min         2.382
_diffrn_source                   'Enraf--Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.459
_refine_ls_extinction_coef       0.024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.1981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                2975
_reflns_number_total             3759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oc3008sup1.cif
_cod_data_source_block           K
_cod_depositor_comments
'Adding full bibliography for 2022313--2022314.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022313
_cod_database_fobs_code          2022313