Multifunctional micro- and nanosized metal-organic frameworks assembled from bisphosphonates and lanthanides
Sergio M. F. Vilela; Duarte Ananias; Jose A. Fernandes; Patricia Silva; Ana C. Gomes; Nuno J. O. Silva; Marcelo O. Rodrigues; Joao P. C. Tome; Anabela A. Valente; Paulo Ribeiro-Claro; Luis D. Carlos; Joao Rocha; Filipe A. Almeida Paz; Journal of Materials Chemistry C 2 (2014) 3311–3327; doi:10.1039/C3TC32114B

data_7233672
_publ_section_title
;
 Multifunctional micro- and nanosized metal-organic frameworks assembled
 from bisphosphonates and lanthanides
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3311
_journal_page_last               3327
_journal_paper_doi               10.1039/C3TC32114B
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C8 H11 Gd O7 P2'
_chemical_formula_weight         438.36
_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'
_cell_angle_alpha                75.205(4)
_cell_angle_beta                 81.625(4)
_cell_angle_gamma                81.120(4)
_cell_formula_units_Z            2
_cell_length_a                   5.6010(4)
_cell_length_b                   9.3849(7)
_cell_length_c                   11.4837(8)
_cell_measurement_temperature    298
_cell_volume                     573.05(7)
_computing_molecular_graphics    'Crystal Impact Diamond 3.2'
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector_type            'X Celerator detector'
_diffrn_measurement_method       Bragg-Brentano
_diffrn_radiation_monochromator  None
_diffrn_radiation_type           X-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.502
_pd_instr_location
;
Conventional powder diffractometer instrument belonging to the
University of Aveiro and located at the Central Analytical Laboratory
;
_pd_meas_2theta_range_inc        0.020054
_pd_meas_2theta_range_max        109.99242
_pd_meas_2theta_range_min        4.00703
_pd_meas_number_of_points        5286
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.020054
_pd_proc_2theta_range_max        109.9728
_pd_proc_2theta_range_min        3.9874
_pd_proc_ls_background_function  'Fixed Points'
_pd_proc_ls_pref_orient_corr
;
?
;
_pd_proc_ls_profile_function     Cauchy
_pd_proc_ls_prof_R_factor        1.8004
_pd_proc_ls_prof_wR_expected     0.7615
_pd_proc_ls_prof_wR_factor       2.5623
_pd_proc_wavelength              1.540560
_pd_spec_mounting
;
Glass slide
;
_pd_spec_mount_mode              Reflection
_pd_spec_shape                   'Flat sheet'
_refine_ls_number_parameters     50
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     16
_refine_ls_R_I_factor            12.1287
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        573.06(7)
_cod_database_code               7233672
_pd_proc_ls_prof_cr_factor       22.9998
_pd_proc_ls_prof_cwr_factor      15.4725
_pd_proc_ls_prof_cwr_expected    4.5984
_pd_proc_ls_prof_chi2            11.3214
_pd_proc_ls_prof_echi2           11.5085