TerpyridineCuIIPolycarboxylate Crystal Reorganization to One- and Two-Dimensional Nanostructures: Crystal Disassembly and Reassembly
Wang, Pingshan; Moorefield, Charles N.; Panzner, Matthew; Newkome, George R.; Crystal Growth & Design 6 (2006) 1563–; doi:10.1021/cg060086t

data_4508685
_publ_section_title
;
 TerpyridineCuIIPolycarboxylate Crystal Reorganization to One- and
 Two-Dimensional Nanostructures:&#x2009; Crystal Disassembly and
 Reassembly
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1563
_journal_paper_doi               10.1021/cg060086t
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C29 H17 Cu2 N5 O10, 1.25(C2 H3 N), 3(H2O)'
_chemical_formula_sum            'C31 H22 Cu2 N6 O13'
_chemical_formula_weight         813.63
_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                 95.971(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.603(3)
_cell_length_b                   10.602(2)
_cell_length_c                   25.621(6)
_cell_measurement_reflns_used    3444
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.39
_cell_volume                     3404.8(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  '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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29398
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.7865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0670P)^2^+2.1231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                5702
_reflns_number_total             8174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060086tsup2.cif
_cod_data_source_block           mp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3404.7(13)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4508685