#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/47/4504737.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4504737
loop_
_publ_author_name
'Custelcean, Radu'
'Moyer, Bruce A.'
'Bryantsev, Vyacheslav S.'
'Hay, Benjamin P.'
_publ_section_title
;
 Anion Coordination in Metal−Organic Frameworks Functionalized with
 Urea Hydrogen-Bonding Groups
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              555
_journal_paper_doi               10.1021/cg0505057
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C15 H10 N4 O'
_chemical_formula_weight         262.27
_chemical_name_common            BCPU
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.458(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.7749(5)
_cell_length_b                   30.929(3)
_cell_length_c                   8.8091(9)
_cell_measurement_temperature    173(2)
_cell_volume                     1300.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13242
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9551
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.5003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                2895
_reflns_number_total             3233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0505057si20050928_052814.cif
_cod_data_source_block           c:\frames\094\work\094s
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4504737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.0340(2) 0.68862(4) 0.25526(15) 0.0346(3) Uani 1 1 d .
N1 N -0.3124(3) 0.64098(5) 0.31988(18) 0.0340(3) Uani 1 1 d .
H1N H -0.4807 0.6394 0.3580 0.041 Uiso 1 1 calc R
C10 C -0.1037(3) 0.82176(6) 0.24194(18) 0.0285(3) Uani 1 1 d .
N2 N -0.3901(3) 0.71348(5) 0.33339(17) 0.0321(3) Uani 1 1 d .
H2N H -0.5597 0.7054 0.3580 0.039 Uiso 1 1 calc R
C8 C -0.3338(3) 0.75816(5) 0.33293(18) 0.0279(3) Uani 1 1 d .
C9 C -0.1440(3) 0.77719(6) 0.23636(18) 0.0283(3) Uani 1 1 d .
H9 H -0.0427 0.7600 0.1673 0.034 Uiso 1 1 calc R
C15 C -0.2036(3) 0.68145(5) 0.29886(19) 0.0295(4) Uani 1 1 d .
C12 C -0.4402(4) 0.82843(6) 0.4360(2) 0.0362(4) Uani 1 1 d .
H12 H -0.5428 0.8457 0.5043 0.043 Uiso 1 1 calc R
C13 C -0.4820(3) 0.78429(6) 0.43302(19) 0.0316(4) Uani 1 1 d .
H13 H -0.6123 0.7715 0.4993 0.038 Uiso 1 1 calc R
C2 C 0.0182(3) 0.59826(6) 0.1742(2) 0.0319(4) Uani 1 1 d .
H2 H 0.0775 0.6232 0.1210 0.038 Uiso 1 1 calc R
N4 N 0.2499(3) 0.85618(6) 0.06092(19) 0.0436(4) Uani 1 1 d .
C3 C 0.1293(4) 0.55786(6) 0.1406(2) 0.0344(4) Uani 1 1 d .
C14 C 0.0936(4) 0.84110(6) 0.1412(2) 0.0324(4) Uani 1 1 d .
C1 C -0.1800(3) 0.60178(5) 0.2863(2) 0.0315(4) Uani 1 1 d .
C11 C -0.2512(4) 0.84793(6) 0.3410(2) 0.0335(4) Uani 1 1 d .
H11 H -0.2228 0.8783 0.3432 0.040 Uiso 1 1 calc R
C4 C 0.0457(4) 0.52083(6) 0.2163(2) 0.0428(5) Uani 1 1 d .
H4 H 0.1230 0.4934 0.1924 0.051 Uiso 1 1 calc R
N3 N 0.4853(4) 0.55457(5) -0.0757(2) 0.0504(5) Uani 1 1 d .
C6 C -0.2639(4) 0.56461(6) 0.3626(2) 0.0405(4) Uani 1 1 d .
H6 H -0.3987 0.5667 0.4397 0.049 Uiso 1 1 calc R
C5 C -0.1522(4) 0.52474(6) 0.3269(3) 0.0466(5) Uani 1 1 d .
H5 H -0.2125 0.4997 0.3793 0.056 Uiso 1 1 calc R
C7 C 0.3300(4) 0.55540(6) 0.0207(2) 0.0397(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C15 N1 C1 125.96(14)
C9 C10 C11 121.71(15)
C9 C10 C14 118.75(15)
C11 C10 C14 119.54(16)
C15 N2 C8 125.69(14)
C9 C8 C13 119.26(16)
C9 C8 N2 123.03(15)
C13 C8 N2 117.70(15)
C8 C9 C10 119.29(15)
O1 C15 N1 124.34(16)
O1 C15 N2 123.35(15)
N1 C15 N2 112.31(14)
C13 C12 C11 121.02(16)
C12 C13 C8 120.51(16)
C1 C2 C3 119.47(16)
C4 C3 C2 121.47(17)
C4 C3 C7 120.74(17)
C2 C3 C7 117.77(16)
N4 C14 C10 179.6(2)
C2 C1 C6 119.12(17)
C2 C1 N1 122.46(16)
C6 C1 N1 118.31(16)
C12 C11 C10 118.21(16)
C5 C4 C3 118.50(18)
C5 C6 C1 120.53(18)
C4 C5 C6 120.91(18)
N3 C7 C3 178.0(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C15 1.2273(19)
N1 C15 1.369(2)
N1 C1 1.402(2)
C10 C9 1.393(2)
C10 C11 1.394(2)
C10 C14 1.441(2)
N2 C15 1.371(2)
N2 C8 1.408(2)
C8 C9 1.390(2)
C8 C13 1.401(2)
C12 C13 1.380(3)
C12 C11 1.385(3)
C2 C1 1.389(2)
C2 C3 1.392(2)
N4 C14 1.141(2)
C3 C4 1.389(3)
C3 C7 1.446(3)
C1 C6 1.396(2)
C4 C5 1.380(3)
N3 C7 1.142(3)
C6 C5 1.383(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 22179122
