Supramolecular architectures from the self-assembly of trans-oxamidato-bridged dicopper(II) building blocks and phenyldicarboxylates
Zhang, Hua-Xin; Kang, Bei-Sheng; Xu, An-Wu; Chen, Zhong-Ning; Zhou, Zhong-Yuan; Chan, Albert S. C.; Yu, Kai-Bei; Ren, Chen; Journal of the Chemical Society, Dalton Transactions  (2001) 2559–; doi:10.1039/b102570h

data_7702598
_publ_section_title
;
 Supramolecular architectures from the self-assembly of
 trans-oxamidato-bridged dicopper(II) building blocks and
 phenyldicarboxylates
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2559
_journal_paper_doi               10.1039/b102570h
_journal_year                    2001
_chemical_formula_sum            'C14 H20 Cu2 N4 O8'
_chemical_formula_weight         499.42
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.951(2)
_cell_length_b                   7.8879(8)
_cell_length_c                   14.8260(15)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     1865.4(4)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI AND OMEGA SCAN'
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11849
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    2.331
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'BLACK BLUE'
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.944
_refine_ls_goodness_of_fit_obs   1.002
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.966
_refine_ls_restrained_S_obs      1.002
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_obs          0.0361
_refine_ls_shift/esd_max         -0.279
_refine_ls_shift/esd_mean        0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0843
_refine_ls_wR_factor_obs         0.0782
_reflns_number_observed          3455
_reflns_number_total             4246
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b102570h.txt
_cod_data_source_block           Compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1865.5(3)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7702598