A Hybrid Consisting of Coordination Polymer and Noncovalent Organic Networks: A Highly Ordered 2-D Phenol Network Assembled by Edge-to-Face π-π Interactions
Jung Woo Ko; Kil Sik Min; Myunghyun Paik Suh; Inorganic Chemistry 41 (2002) 2151–2157; doi:10.1021/ic011281u

data_4317897
_publ_section_title
;
 A Hybrid Consisting of Coordination Polymer and Noncovalent Organic
 Networks: A Highly Ordered 2-D Phenol Network Assembled by Edge-to-Face
 \p-\p Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2151
_journal_page_last               2157
_journal_paper_doi               10.1021/ic011281u
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C8 H20 Cu0.5 N3 O5'
_chemical_formula_weight         270.04
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.7050(10)
_cell_length_b                   17.7050(10)
_cell_length_c                   6.9400(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1884.0(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9515
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.929
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             861
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0328(59)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.184
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.537
_refine_ls_restrained_S_obs      1.184
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_obs          0.1062
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+10.4315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3868
_refine_ls_wR_factor_obs         0.2605
_reflns_number_observed          2016
_reflns_number_total             2877
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011281u_1.cif
_cod_data_source_block           cubtc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+10.4315P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+10.4315P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C8 H20 Cu0.50 N3 O5'
_cod_database_code               4317897