#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:13:15 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180173 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/69/7106942.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_7106942
loop_
_publ_author_name
'Byeongno Lee'
'Seung Hee Kang'
'Donghyeon Kang'
'Kyu Hyung Lee'
'Jaeheung Cho'
'Wonwoo Nam'
'Oc Hee Han'
'Nam Hwi Hur'
_publ_section_title
;
 Isolation and structural characterization of the elusive 1 : 1 adduct of
 hydrazine and carbon dioxide
;
_journal_name_full               Chem.Commun.
_journal_page_first              11219
_journal_paper_doi               10.1039/c1cc14542h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C H4 N2 O2'
_chemical_formula_weight         76.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.6021(2)
_cell_length_b                   7.3673(4)
_cell_length_c                   8.6802(5)
_cell_measurement_reflns_used    1247
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      3.63
_cell_volume                     294.30(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1432
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1194P)²+0.1856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                551
_reflns_number_total             569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14542h.txt
_cod_data_source_block           chem134
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7106942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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 0.4594(4) 0.6199(2) 1.11481(19) 0.0145(5) Uani 1 1 d .
O2 O 0.1533(4) 0.4259(2) 0.99660(18) 0.0130(5) Uani 1 1 d .
N1 N 0.5441(5) 0.3455(3) 0.7881(2) 0.0117(5) Uani 1 1 d .
H1A H 0.5532 0.2457 0.8456 0.018 Uiso 1 1 calc R
H1B H 0.6833 0.3423 0.7170 0.018 Uiso 1 1 calc R
H1C H 0.3714 0.3514 0.7422 0.018 Uiso 1 1 calc R
N2 N 0.5835(5) 0.5024(3) 0.8843(2) 0.0118(5) Uani 1 1 d .
H2 H 0.7162 0.5823 0.8680 0.014 Uiso 1 1 calc R
C1 C 0.3865(5) 0.5137(3) 1.0071(3) 0.0120(6) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0148(9) 0.0164(10) 0.0122(8) -0.0032(6) -0.0005(7) 0.0006(7)
O2 0.0134(9) 0.0110(9) 0.0147(9) 0.0019(7) 0.0005(7) -0.0014(6)
N1 0.0124(10) 0.0106(10) 0.0121(10) 0.0002(7) 0.0004(8) 0.0005(9)
N2 0.0134(10) 0.0085(10) 0.0135(9) -0.0013(7) 0.0008(9) -0.0036(8)
C1 0.0126(13) 0.0095(11) 0.0138(12) 0.0027(8) -0.0016(9) 0.0026(8)
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
N2 N1 H1A 109.5
N2 N1 H1B 109.5
H1A N1 H1B 109.5
N2 N1 H1C 109.5
H1A N1 H1C 109.5
H1B N1 H1C 109.5
C1 N2 N1 114.1(2)
C1 N2 H2 123.0
N1 N2 H2 123.0
O2 C1 O1 126.8(2)
O2 C1 N2 117.8(2)
O1 C1 N2 115.3(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.264(3)
O2 C1 1.256(3)
N1 N2 1.438(3)
N1 H1A 0.8900
N1 H1B 0.8900
N1 H1C 0.8900
N2 C1 1.402(3)
N2 H2 0.8600
