Calorimetric study of correlated disordering in [Hdamel]2[Cu(II)(tdpd)2] x 2 THF crystal.
Yamamura, Yasuhisa; Shimoi, Hiroyasu; Sumita, Masato; Yasuzuka, Syuma; Adachi, Keiichi; Fuyuhiro, Akira; Kawata, Satoshi; Saito, Kazuya; The journal of physical chemistry. A 112 (2008) 4465–4469; doi:10.1021/jp710936q

data_1504362
_publ_section_title
;
 Calorimetric study of correlated disordering in [Hdamel]2[Cu(II)(tdpd)2]
 x 2 THF crystal.
;
_journal_issue                   19
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              4465
_journal_page_last               4469
_journal_paper_doi               10.1021/jp710936q
_journal_volume                  112
_journal_year                    2008
_chemical_formula_moiety         'C38 H46 Cu N20 O6 '
_chemical_formula_sum            'C38 H46 Cu N20 O6'
_chemical_formula_weight         942.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.055(9)
_cell_angle_beta                 92.863(10)
_cell_angle_gamma                112.480(19)
_cell_formula_units_Z            1
_cell_length_a                   8.096(3)
_cell_length_b                   9.908(4)
_cell_length_c                   15.278(5)
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.1
_cell_volume                     1120.6(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11031
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             491.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5068
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2538
_reflns_number_gt                3741
_reflns_number_total             5068
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp710936q-file003.cif
_cod_data_source_block           '_damel200K'
_cod_original_cell_volume        1120.7(8)
_cod_original_formula_sum        'C38 H46 Cu N20 O6 '
_cod_database_code               1504362