Stabilization of 2D water sheets in a supramolecular metal-organic Schiff base complex: Reversible structural transformation upon dehydration-rehydration
Rajat Saha; Susobhan Biswas; Ian M. Steele; Kamalendu Dey; Atish Dipankar Jana; Sanjay Kumar; Inorganica Chimica Acta 399 (2013) 200–207; doi:

data_1516902
_publ_section_title
;
 Stabilization of 2D water sheets in a supramolecular metal-organic Schiff
 base complex: Reversible structural transformation upon
 dehydration-rehydration
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              200
_journal_page_last               207
_journal_volume                  399
_journal_year                    2013
_chemical_formula_moiety         '2(C11 H19 Cl N4 Ni O3), 5(H2 O)'
_chemical_formula_sum            'C22 H48 Cl2 N8 Ni2 O11'
_chemical_formula_weight         789.00
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.219(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.566(2)
_cell_length_b                   11.359(3)
_cell_length_c                   29.676(7)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.37
_cell_volume                     3223.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1629
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8134
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                1549
_reflns_number_total             2871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-200-207.cif
_cod_data_source_block           sb102s
_cod_original_cell_volume        3223.6(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1516902