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_4317898
_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            'C34 H50 Cu N6 O9'
_chemical_formula_weight         750.34
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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            9
_cell_length_a                   20.4610(10)
_cell_length_b                   20.4610(10)
_cell_length_c                   24.1590(10)
_cell_measurement_temperature    293(2)
_cell_volume                     8759.2(7)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6836
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.618
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             3573
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6777
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.233
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_obs          0.0742
_refine_ls_shift/esd_max         2.333
_refine_ls_shift/esd_mean        0.572
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+40.2520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2470
_refine_ls_wR_factor_obs         0.1816
_reflns_number_observed          5132
_reflns_number_total             6836
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011281u_2.cif
_cod_data_source_block           cubtcphoh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+40.2520P] 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^)+(0.1020P)^2^+40.2520P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4317898