Elucidating phase transformation of Eu-based metal organic framework with intermediate isolation and theoretical calculations
Liu, Zhiqing; Wu, Ying; Zhong, Yuan-Hui; Chung, Lai-Hon; Liao, Wei-Ming; Yang, Xianghua; He, Jun; CrystEngComm 25 (2023) 347–351; doi:10.1039/D2CE01466A

data_7245936
_publ_section_title
;
 Elucidating phase transformation of Eu-based metal organic framework with
 intermediate isolation and theoretical calculations
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              347
_journal_page_last               351
_journal_paper_doi               10.1039/D2CE01466A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C22 H14 Eu2 F4 N2 O10 S4'
_chemical_formula_sum            'C22 H14 Eu2 F4 N2 O10 S4'
_chemical_formula_weight         974.51
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2d4frr
_audit_creation_date             2022-09-22
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Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2022-09-22 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.078(2)
_cell_angle_beta                 94.529(2)
_cell_angle_gamma                92.030(2)
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_cell_length_a                   9.4105(14)
_cell_length_b                   9.5147(14)
_cell_length_c                   9.8831(15)
_cell_measurement_reflns_used    5091
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.63
_cell_volume                     846.1(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6768
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.771
_diffrn_reflns_theta_min         2.916
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.990
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.492
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3619
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_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0300P)^2^+0.4937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3422
_reflns_number_total             3619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01466a2.cif
_cod_data_source_block           12_sq
_cod_depositor_comments
'Adding full bibliography for 7245936--7245937.cif.'
_cod_database_code               7245936
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.424
_shelx_estimated_absorpt_t_min   0.381
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              67857
_shelx_hkl_checksum              21895
_shelx_fab_checksum              82454
_olex2_submission_special_instructions 'No special instructions were received'