A novel two-fold interpenetrating 3D 42.84 network self-assembled from a new 1D coordination polymer
Lu, Jack Y.; Fernandez, Wifredo A.; Ge, Zhenghua; Abboud, Khalil A.; New Journal of Chemistry 29 (2005) 434–; doi:10.1039/b412334d

data_7050034
_publ_section_title
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 A novel two-fold interpenetrating 3D 42.84 network self-assembled from
 a new 1D coordination polymer
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              434
_journal_paper_doi               10.1039/b412334d
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         ' C40 H36 Cu2 N8 O2, 4(N O3), 12(H2 O)'
_chemical_formula_sum            'C40 H62 Cu2 N12 O27'
_chemical_formula_weight         1270
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.3905(7)
_cell_length_b                   42.019(2)
_cell_length_c                   42.158(2)
_cell_measurement_temperature    193(2)
_cell_volume                     25492(2)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            55326
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_type   'Empirical (SADABS, Blessing 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.490(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         14615
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1470P)^2^+148.2421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                12754
_reflns_number_total             14615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412334d.txt
_cod_data_source_block
{[Cu(BPY)2(H2O)2][Cu(BPY)2(H2O)(NO3)]}3NO3.12H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7050034