Reversible Solid-to-Liquid Phase Transition of Coordination Polymer Crystals.
Umeyama, Daiki; Horike, Satoshi; Inukai, Munehiro; Itakura, Tomoya; Kitagawa, Susumu; Journal of the American Chemical Society 137 (2015) 864–870; doi:10.1021/ja511019u

data_4123256
_publ_section_title
;
 Reversible Solid-to-Liquid Phase Transition of Coordination Polymer
 Crystals.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              864
_journal_page_last               870
_journal_paper_doi               10.1021/ja511019u
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C16 H14 N4 O56 P12 Zn6'
_chemical_formula_weight         1922.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.734(5)
_cell_angle_beta                 115.096(4)
_cell_angle_gamma                95.621(7)
_cell_formula_units_Z            2
_cell_length_a                   13.8557(17)
_cell_length_b                   15.1778(19)
_cell_length_c                   16.237(2)
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     2944.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20426
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  0.5981
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.840
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         12729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                6458
_reflns_number_total             12729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja511019u_si_002.cif
_cod_data_source_block           ZnP-2MeBim
_cod_depositor_comments          'Adding full bibliography for 4123256.cif.'
_cod_original_cell_volume        2944.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4123256