Dynamic crystal-to-crystal transformation of 1D to 2D lead(ii) coordination polymers by de- and rehydration with no change in the morphology of nano-particles
Hashemi, Lida; Morsali, Ali; Marandi, Farzin; Pantenburg, Ingo; Azhdari Tehrani, Alireza; New Journal of Chemistry 38 (2014) 3375–; doi:10.1039/C4NJ00096J

data_7054353
_publ_section_title
;
 Dynamic crystal-to-crystal transformation of 1D to 2D lead(ii)
 coordination polymers by de- and rehydration with no change in the
 morphology of nano-particles
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3375
_journal_paper_doi               10.1039/C4NJ00096J
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C18 H17 N5 O7 Pb'
_chemical_formula_sum            'C18 H17 N5 O7 Pb'
_chemical_formula_weight         622.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.314(11)
_cell_angle_beta                 68.905(12)
_cell_angle_gamma                73.544(11)
_cell_formula_units_Z            2
_cell_length_a                   9.3542(14)
_cell_length_b                   11.1933(16)
_cell_length_c                   11.9630(18)
_cell_measurement_reflns_used    11132
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.0
_cell_volume                     1024.6(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'IPDS II (Stoe & Cie)'
_diffrn_measurement_method       '\w and \f 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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12320
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    8.285
_exptl_absorpt_correction_T_max  0.5895
_exptl_absorpt_correction_T_min  0.3076
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001) 
was performed after optimizing the crystal shape 
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.543
_refine_diff_density_min         -2.458
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.0109(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+3.8743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                3845
_reflns_number_total             4500
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7054263
_cod_data_source_file            c4nj00096j2.cif
_cod_data_source_block           ss15tt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7054353