Two metal–organic frameworks based on Sr^2+^ and 1,2,4,5-tetrakis(4-carboxyphenyl)benzene linkers
Usman, Muhammad; Ogebule, Lydia; Castañeda, Raúl; Oskolkov, Evgenii; Timofeeva, Tatiana; Acta Crystallographica Section E 77 (2021) 1243–1248; doi:10.1107/S2056989021011361

data_2243984
_publ_section_title
;
 Two metal--organic frameworks based on Sr^2+^ and
 1,2,4,5-tetrakis(4-carboxyphenyl)benzene linkers
;
_journal_coeditor_code           YK2158
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1243
_journal_page_last               1248
_journal_paper_doi               10.1107/S2056989021011361
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Sr2 (C34 H18 O8) (C3 H7 N O)2]'
_chemical_formula_sum            'C40 H32 N2 O10 Sr2'
_chemical_formula_weight         875.92
_chemical_name_systematic
Poly[[\m~12~-4,4',4'',4'''-(benzene-1,2,4,5-tetrayl)tetrabenzoato](dimethylformamide)distrontium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.853(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.9350(2)
_cell_length_b                   18.6130(8)
_cell_length_c                   16.1256(7)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      30.2954
_cell_measurement_theta_min      2.5272
_cell_volume                     1780.43(12)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT Bruker, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method
'\w and \f scans, narrow frame width, shutterless'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            91152
_diffrn_reflns_theta_full        30.43
_diffrn_reflns_theta_max         30.43
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.789
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                4453
_reflns_number_total             5387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2158sup1.cif
_cod_data_source_block           MOF1
_cod_database_code               2243984
_shelx_hkl_checksum              65975
_shelx_res_checksum              86046
_cod_database_fobs_code 2243984