The Cyanurate Ribbon in Structural Coordination Chemistry: An Aggregate Structure That Persists across Different Coordination Environments and Structural Types
Falvello, Larry R.; Pascual, Isabel; Tomás, Milagros; Urriolabeitia, Esteban P.; Journal of the American Chemical Society 119 (1997) 11894–11902; doi:10.1021/ja970297+

data_4117071
_publ_section_title
;
 The Cyanurate Ribbon in Structural Coordination Chemistry: An Aggregate
 Structure That Persists across Different Coordination Environments and
 Structural Types
;
_journal_coden_ASTM              JACSAT
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11894
_journal_page_last               11902
_journal_paper_doi               10.1021/ja970297+
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C12 H32 N20 Ni2 O12'
_chemical_formula_weight         766.00
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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            2
_cell_length_a                   12.050(2)
_cell_length_b                   7.266(2)
_cell_length_c                   15.971(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1398.3(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(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    0.0193
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            676
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.442
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.158
_refine_ls_goodness_of_fit_obs   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_restrained_S_obs      1.171
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_obs          0.0265
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.5992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0756
_refine_ls_wR_factor_obs         0.0743
_reflns_number_observed          642
_reflns_number_total             676
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9702972B_4.cif
_cod_data_source_block           nik_cpd7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.5992P] 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^)+(0.0484P)^2^+0.5992P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4117071