A homochiral network constructed by supramolecular packing of 2D chiral bilayer: synthesis, structure and property of metal(ii) complex based on achiral 3,3′,4,4′-oxydiphthalate and coligand
Gong, Yun; Li, Jian; Qin, Jianbo; Lin, Jianhua; CrystEngComm 14 (2012) 5862–; doi:10.1039/c2ce25702e

data_7214622
_publ_section_title
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 A homochiral network constructed by supramolecular packing of 2D chiral
 bilayer: synthesis, structure and property of metal(ii) complex based on
 achiral 3,3&#x2032;,4,4&#x2032;-oxydiphthalate and coligand
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_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5862
_journal_paper_doi               10.1039/c2ce25702e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C104 H64 Cu4 N8 O40'
_chemical_formula_weight         2319.83
_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                 126.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.412(13)
_cell_length_b                   9.512(5)
_cell_length_c                   29.262(13)
_cell_measurement_reflns_used    11211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0113
_cell_volume                     4785(5)
_computing_cell_refinement       'CrysAlis RED(Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD(Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED(Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur/Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29275
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED(Oxford Diffraction 2009)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0817
_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^)+(0.1271P)^2^+12.5805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2385
_reflns_number_gt                7202
_reflns_number_total             8413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25702e.txt
_cod_data_source_block           10030401
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4785(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214622