2D to 3D solvent mediated transformation of a photoreactive lanthanum MOF: a case of three parallel photo-cycloaddition reactions
Skoulika, Stavroula; Siskos, Michael G.; Michaelides, Adonis; CrystEngComm 21 (2019) 1137–; doi:10.1039/C8CE01983E

data_7232115
_publ_section_title
;
 2D to 3D solvent mediated transformation of a photoreactive lanthanum
 MOF: a case of three parallel photo-cycloaddition reactions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1137
_journal_paper_doi               10.1039/C8CE01983E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C9 H13 La O9.5'
_chemical_formula_weight         412.10
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-07 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                95.505(6)
_cell_angle_beta                 106.522(6)
_cell_angle_gamma                113.650(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9686(6)
_cell_length_b                   8.6786(6)
_cell_length_c                   11.2515(8)
_cell_measurement_reflns_used    2440
_cell_measurement_temperature    277.3(1)
_cell_measurement_theta_max      27.4760
_cell_measurement_theta_min      3.2910
_cell_volume                     663.50(10)
_computing_cell_refinement       ?CrysAlisPro?
_computing_data_collection       ?CrysAlisPro?
_computing_data_reduction        ?CrysAlisPro?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      277.3(1)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.623
_diffrn_measurement_device_type  ?Xcalibur?
_diffrn_measurement_method       ?CCD?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5253
_diffrn_reflns_theta_full        25.295
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.262
_exptl_absorpt_correction_T_max  1.055
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?ABSPACK?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0071P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                2415
_reflns_number_total             2774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01983e2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232115.cif.
;
_cod_original_cell_volume        663.50(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C9 H13 La O9.50'
_cod_database_code               7232115