Hierarchical regulated assembly of new metallosupramolecular networks based on metal thiocyanate and trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene (bpe)via multiple interactions
Du, Miao; Li, Cheng-Peng; Zhao, Xiao-Jun; CrystEngComm 8 (2006) 552–; doi:10.1039/b606400k

data_7203451
_publ_section_title
;
 Hierarchical regulated assembly of new metallosupramolecular networks
 based on metal thiocyanate and
 trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene (bpe)via multiple
 interactions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              552
_journal_paper_doi               10.1039/b606400k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C80 H68 Cu3 N18 O2 S6'
_chemical_formula_weight         1696.50
_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                75.595(2)
_cell_angle_beta                 75.360(2)
_cell_angle_gamma                71.835(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4775(18)
_cell_length_b                   13.038(3)
_cell_length_c                   17.523(3)
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.87
_cell_measurement_theta_min      2.25
_cell_volume                     1956.2(7)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'APEX II 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11269
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.925796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lamellar
_exptl_crystal_F_000             873
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         6812
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0413P)^2^+1.6354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                4424
_reflns_number_total             6812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606400k.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' 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_original_cell_volume        1956.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203451