Reversible single-crystal-to-single-crystal transformation driven by adsorption/desorption of water over organic solvents and thermal stimulation
Cao, Man-Li; Mo, Hao-Jun; Liang, Jin-Juan; Ye, Bao-Hui; CrystEngComm 11 (2009) 784–; doi:10.1039/b817993j

data_7200562
_publ_section_title
;
 Reversible single-crystal-to-single-crystal transformation driven by
 adsorption/desorption of water over organic solvents and thermal
 stimulation
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              784
_journal_paper_doi               10.1039/b817993j
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C26 H17.2 N10 Ni O2.6'
_chemical_formula_weight         569.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 121.096(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0848(9)
_cell_length_b                   17.511(2)
_cell_length_c                   11.1614(11)
_cell_measurement_reflns_used    2321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.43
_cell_volume                     1185.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6184
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.8316
_exptl_absorpt_correction_T_min  0.8053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0743P)^2^+0.8748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                2004
_reflns_number_total             2321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817993j.txt
_cod_data_source_block           complex_2'
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C26 H17.20 N10 Ni O2.60'
_cod_database_code               7200562