Crystal surface mediated structure transformation of a kinetic framework composed of multi-interactive ligand TPHAP and Co(II)
Yumi Yakiyama; Akira Ueda; Yasushi Morita; Masaki Kawano; Chem.Commun. 48 (2012) 10651–; doi:10.1039/c2cc35078e

data_7108494
_publ_section_title
;
 Crystal surface mediated structure transformation of a kinetic framework
 composed of multi-interactive ligand TPHAP and Co(II)
;
_journal_name_full               Chem.Commun.
_journal_page_first              10651
_journal_paper_doi               10.1039/c2cc35078e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C23 H16 K N9 O'
_chemical_formula_weight         473.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :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                   20.822(2)
_cell_length_b                   20.822
_cell_length_c                   9.6348(11)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.809
_cell_measurement_theta_min      5.040
_cell_volume                     4177.2(6)
_computing_cell_refinement       'Bruker APEX2 sofware Suite'
_computing_data_collection       'Bruker APEX2 sofware Suite'
_computing_data_reduction        'Bruker APEX2 sofware Suite'
_computing_molecular_graphics    'Bruker APEX2 sofware Suite'
_computing_publication_material  'Bruker APEX2 sofware Suite'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Wuazar(TM) Montel multilayer optic'
_diffrn_radiation_source
'microfocus source 30W maximum continuous power'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            60741
_diffrn_reflns_theta_full        33.51
_diffrn_reflns_theta_max         33.51
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0856P)^2^+2.5621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                6324
_reflns_number_total             8203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35078e.txt
_cod_data_source_block           K-TPHAP_rt
_cod_original_cell_volume        4177.1(6)
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               7108494