MOFs Under Pressure: The Reversible Compression of a Single Crystal
Kevin J. Gagnon; Christine M. Beavers; Abraham Clearfield; Journal of the American Chemical Society 135 (2013) 1252–1255; doi:10.1021/ja311613p

data_4119238
_publ_contact_author_address
;Department of Chemistry
 Texas A&M University
 College Station, TX 77840
;
_publ_contact_author_email       kgagnon@mail.chem.tamu.edu
_publ_contact_author_name        'Kevin Gagnon'
_publ_section_title
;
 MOFs Under Pressure: The Reversible Compression of a Single Crystal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1252
_journal_page_last               1255
_journal_paper_doi               10.1021/ja311613p
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C4 H14 O8 P2 Zn'
_chemical_formula_weight         317.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.431(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1996(18)
_cell_length_b                   8.139(2)
_cell_length_c                   7.4651(6)
_cell_measurement_reflns_used    1275
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.901
_cell_measurement_theta_min      3.7915
_cell_volume                     882.0(3)
_computing_cell_refinement       'Bruker SAINT v7.60a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.60a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.515
_diffrn_measured_fraction_theta_max 0.515
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.60480
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6468
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_description       blade
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+1.0177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                549
_reflns_number_total             693
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja311613p_si_002_5.cif
_cod_data_source_block           5_69gpa
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4119238