Increasing the dimensionality of cryogenic molecular coolers: Gd-based polymers and metal-organic frameworks
Giulia Lorusso; Maria Palacios; Gary Nichol; Euan Brechin; Olivier Roubeau; Marco Evangelisti; Chem.Commun. 48 (2012) 7592–; doi:10.1039/c2cc33485b

data_7108059
_publ_section_title
;
 Increasing the dimensionality of cryogenic molecular coolers: Gd-based
 polymers and metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              7592
_journal_paper_doi               10.1039/c2cc33485b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C5 H11 Gd O8'
_chemical_formula_sum            'C5 H11 Gd O8'
_chemical_formula_weight         356.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.425(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9966(4)
_cell_length_b                   6.5839(2)
_cell_length_c                   9.9447(4)
_cell_measurement_reflns_used    2173
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0665
_cell_measurement_theta_min      2.8422
_cell_volume                     493.77(4)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Agilent Technologies XCalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4816
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    6.734
_exptl_absorpt_correction_T_max  0.5825
_exptl_absorpt_correction_T_min  0.2608
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.494
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1283
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0444P)^2^+0.0602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                1095
_reflns_number_total             1283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc33485b.txt
_cod_data_source_block           eb2081
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7108059