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_4117072
_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            'C6 H16 N10 Ni O6'
_chemical_formula_weight         383.00
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 114.13(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3340(10)
_cell_length_b                   16.022(2)
_cell_length_c                   7.0170(10)
_cell_measurement_temperature    296(2)
_cell_volume                     649.88(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1297
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.551
_exptl_crystal_density_diffrn    1.957
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_refine_diff_density_max         0.971
_refine_diff_density_min         -0.702
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.057
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_refine_ls_number_reflns         1150
_refine_ls_number_restraints     1
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_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_obs          0.0410
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_refine_ls_shift/esd_mean        0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+0.3602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1156
_refine_ls_wR_factor_obs         0.1025
_reflns_number_observed          1040
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9702972B_5.cif
_cod_data_source_block           azul_cpd8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+0.3602P] 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^)+(0.0741P)^2^+0.3602P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        649.9(2)
_cod_database_code               4117072