The N-carbamoyl squaramide dimer: a compact, strongly associated H-bonding motif
Davis, Anthony P.; Draper, Sylvia M.; Dunne, Gavin; Ashton, Peter; Chemical Communications  (1999) 2265–; doi:10.1039/a907179b

data_7110705
_publ_section_title
;
 The N-carbamoyl squaramide dimer: a compact, strongly associated
 H-bonding motif
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2265
_journal_paper_doi               10.1039/a907179b
_journal_year                    1999
_chemical_formula_sum            'C15 H23 N3 O3'
_chemical_formula_weight         293.36
_chemical_name_systematic
;
 N-cyclohexyl-N'-(butylaminocarbonyl)squaramide
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                89.694(6)
_cell_angle_beta                 81.471(5)
_cell_angle_gamma                87.322(5)
_cell_formula_units_Z            2
_cell_length_a                   5.9800(4)
_cell_length_b                   9.5090(5)
_cell_length_c                   14.1543(8)
_cell_measurement_temperature    293(2)
_cell_volume                     795.10(8)
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3009
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             316
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_obs          0.0510
_refine_ls_shift/esd_max         7.463
_refine_ls_shift/esd_mean        0.879
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.2345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1575
_refine_ls_wR_factor_obs         0.1250
_reflns_number_observed          1673
_reflns_number_total             2726
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            907179bsup1.cif
_cod_data_source_block           gd792s
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.2345P] 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^)+(0.0743P)^2^+0.2345P] 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               7110705