Robust Barium Phosphonate Metal‒Organic Frameworks Synthesized under Aqueous Conditions
Salmeia, Khalifah A.; Dolabella, Simone; Parida, Dambarudhar; Frankcombe, Terry J.; Afaneh, Akef T.; Cordova, Kyle E.; Al-Maythalony, Bassem; Zhao, Shanyu; Civioc, Romain; Marashdeh, Ali; Spingler, Bernhard; Frison, Ruggero; Neels, Antonia; ACS Materials Letters  (2021) 1010–1015; doi:10.1021/acsmaterialslett.1c00275

data_4518815
_publ_section_title
;
 Robust Barium Phosphonate Metal--Organic Frameworks Synthesized under
 Aqueous Conditions
;
_journal_name_full               'ACS Materials Letters'
_journal_page_first              1010
_journal_page_last               1015
_journal_paper_doi               10.1021/acsmaterialslett.1c00275
_journal_year                    2021
_chemical_formula_moiety         'C10 H28 Ba2 N8 O20 P4, 4(H2 O)'
_chemical_formula_sum            'C10 H36 Ba2 N8 O24 P4'
_chemical_formula_weight         1051.03
_chemical_name_systematic        C10H36Ba2N8O24P4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                82.1589(14)
_cell_angle_beta                 76.4697(13)
_cell_angle_gamma                88.4765(12)
_cell_formula_units_Z            1
_cell_length_a                   7.42689(10)
_cell_length_b                   8.53905(15)
_cell_length_c                   13.3756(2)
_cell_measurement_reflns_used    30473
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      38.3580
_cell_measurement_theta_min      2.4030
_cell_volume                     817.00(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      160.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36479
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.004
_diffrn_reflns_theta_min         2.408
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8001
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.40.16c (Rigaku Oxford Diffraction, 2018), Numerical absorption correction based on gaussian integration over a multifaceted crystal model'
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         8396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.1872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7880
_reflns_number_total             8396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tz1c00275_si_002.cif
_cod_data_source_block           ba-mof-4-6
_cod_database_code               4518815
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.851
_shelx_estimated_absorpt_t_min   0.703
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O5(H5)
;
_shelx_res_checksum              34303
_shelx_hkl_checksum              90616
_olex2_submission_original_sample_id Ba-MOF-4-6
_olex2_submission_special_instructions 'No special instructions were received'