Probing Structural Changes in a Phosphonate-based Metal‒Organic Framework Exhibiting Reversible Dehydration
Kinnibrugh, Tiffany L.; Ayi, Ayi A.; Bakhmutov, Vladimir I.; Zoń, Jerzy; Clearfield, Abraham; Crystal Growth & Design 13 (2013) 2973–; doi:10.1021/cg400399v

data_4510769
_publ_section_title
;
 Probing Structural Changes in a Phosphonate-based Metal--Organic
 Framework Exhibiting Reversible Dehydration
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2973
_journal_paper_doi               10.1021/cg400399v
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C12 H6 O18 P6 Zn5, 4(H N0.25)'
_chemical_formula_sum            'C12 H10 N O18 P6 Zn5'
_chemical_formula_weight         968.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      72
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.29575(18)
_cell_length_b                   16.4162(4)
_cell_length_c                   19.7053(5)
_cell_measurement_temperature    423
_cell_volume                     2683.56(11)
_computing_cell_refinement       JANA2006
_computing_publication_material  JANA2006
_computing_structure_refinement  JANA2006
_computing_structure_solution    FOX
_diffrn_ambient_temperature      423
_diffrn_detector                 'Imaging Plate'
_diffrn_detector_type            Mar345
_diffrn_measurement_device_type  'Diffractometer at APS 1-BM-C '
_diffrn_radiation_monochromator  'PSL DCM Si(111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6124
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    3.29
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   JANA2006
_exptl_crystal_density_diffrn    2.3975
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             1892
_pd_char_colour                  colourless
_pd_instr_location
; 
1-BM-C line diffractometer, APS, Argonne National Lab (USA)
;
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        24.994
_pd_meas_2theta_range_min        2.969
_pd_meas_number_of_points        1763
_pd_meas_scan_method             Fixed
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        24.994
_pd_proc_2theta_range_min        2.969
_pd_proc_ls_background_function  '20 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0496
_pd_proc_ls_prof_wR_expected     0.0306
_pd_proc_ls_prof_wR_factor       0.0690
_refine_ls_goodness_of_fit_all   2.25
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    27
_refine_ls_number_parameters     75
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          4.69
_refine_ls_shift/su_max          0.0495
_refine_ls_shift/su_mean         0.0026
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg400399v_si_006.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2683.55(11)
_cod_original_sg_symbol_Hall     '-I -2xab;-2yab;-2z'
_cod_original_formula_sum        'C12 H10 N1 O18 P6 Zn5'
_cod_database_code               4510769