Subtle polymorphism of zinc imidazolate frameworks: temperature-dependent ground states in the energy landscape revealed by experiment and theory
Schröder, Christian A.; Baburin, Igor A.; van Wüllen, Leo; Wiebcke, Michael; Leoni, Stefano; CrystEngComm 15 (2013) 4036–; doi:10.1039/c2ce26045j

data_7209509
_publ_section_title
;
 Subtle polymorphism of zinc imidazolate frameworks: temperature-dependent
 ground states in the energy landscape revealed by experiment and theory
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4036
_journal_paper_doi               10.1039/c2ce26045j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C6 H6 N4 Zn), C5 H5 N'
_chemical_formula_sum            'C17 H17 N9 Zn2'
_chemical_formula_weight         478.14
_chemical_melting_point          'ca. 410 C (decomp.)'
_chemical_name_common            diimidazolatozinc(ii)
_chemical_name_systematic
;
diimidazolatozinc(II)
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.50490(10)
_cell_length_b                   23.8735(2)
_cell_length_c                   9.31560(10)
_cell_measurement_reflns_used    8186
_cell_measurement_temperature    173
_cell_measurement_theta_max      65.326
_cell_measurement_theta_min      4.772
_cell_volume                     4115.42(6)
_computing_cell_refinement       'SAINT (BRUKER, 2006)'
_computing_data_collection       'APEX2 (BRUKER, 2006)'
_computing_data_reduction        'SAINT (BRUKER, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER Kappa Apex II CCD'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8941
_diffrn_reflns_theta_full        65.40
_diffrn_reflns_theta_max         65.40
_diffrn_reflns_theta_min         5.63
_exptl_absorpt_coefficient_mu    3.047
_exptl_absorpt_correction_T_max  0.7386
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (BRUKER, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1710
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0479P)^2^+5.3652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                1696
_reflns_number_total             1710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26045j.txt
_cod_data_source_block           nebpy
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7209509