Selective carbon dioxide uptake and crystal-to-crystal transformation: porous 3D framework to 1D chain triggered by conformational change of the spacer
Haldar, Ritesh; Maji, Tapas Kumar; CrystEngComm 14 (2012) 684–; doi:10.1039/c1ce05847a

data_7207038
_publ_section_title
;
 Selective carbon dioxide uptake and crystal-to-crystal transformation:
 porous 3D framework to 1D chain triggered by conformational change of the
 spacer
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              684
_journal_paper_doi               10.1039/c1ce05847a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C28 H24 N10 O4 Zn'
_chemical_formula_weight         629.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.967(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7769(14)
_cell_length_b                   19.8686(14)
_cell_length_c                   8.7734(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3213.3(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16169
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.7516
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square block'
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1381P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                1871
_reflns_number_total             2576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05847a.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207038