#------------------------------------------------------------------------------
#$Date: 2016-03-24 13:49:32 +0100 (jue 24 de mar de 2016) $
#$Revision: 179675 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/27/4512759.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_4512759
loop_
_publ_author_name
'Mei, Lei'
'Wang, Cong-zhi'
'Wang, Lin'
'Zhao, Yu-liang'
'Chai, Zhi-fang'
'Shi, Wei-qun'
_publ_section_title
;
 Halogen Bonded Three-Dimensional Uranyl--Organic Compounds with
 Unprecedented Halogen--Halogen Interactions and Structure Diversity upon
 Variation of Halogen Substitution
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1395
_journal_paper_doi               10.1021/cg501783d
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C7 H6 Cl N O2'
_chemical_formula_weight         171.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.58(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2279(18)
_cell_length_b                   7.615(3)
_cell_length_c                   13.593(3)
_cell_measurement_temperature    293(2)
_cell_volume                     747.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2719
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         6.52
_exptl_absorpt_coefficient_mu    4.094
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1018
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2877
_refine_ls_wR_factor_ref         0.3295
_reflns_number_gt                891
_reflns_number_total             1317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501783d_si_002.cif
_cod_data_source_block           H-2-MC-6-MePCA
_cod_depositor_comments
'Adding full bibliography for 4512755--4512762.cif.'
_cod_original_cell_volume        747.8(4)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4512759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cl1 Cl -0.3409(2) 0.8654(3) 0.44450(14) 0.0783(9) Uani 1 1 d .
O1 O 0.2041(5) 0.7679(7) 0.6993(3) 0.0673(14) Uani 1 1 d .
H1 H 0.2845 0.7850 0.7420 0.101 Uiso 1 1 calc R
O2 O 0.4235(7) 0.6141(7) 0.6245(3) 0.0751(15) Uani 1 1 d .
C7 C 0.1698(6) 0.5615(7) 0.2563(3) 0.0446(12) Uani 1 1 d .
H7A H 0.0995 0.4572 0.2419 0.067 Uiso 1 1 calc R
H7B H 0.2991 0.5328 0.2605 0.067 Uiso 1 1 calc R
H7C H 0.1484 0.6462 0.2049 0.067 Uiso 1 1 calc R
N2 N -0.0634(6) 0.7153(6) 0.3612(3) 0.0478(12) Uani 1 1 d .
C6 C -0.1234(7) 0.7782(7) 0.4466(4) 0.0473(13) Uani 1 1 d .
C1 C -0.0186(8) 0.7767(8) 0.5337(4) 0.0516(14) Uani 1 1 d .
H1A H -0.0628 0.8257 0.5912 0.062 Uiso 1 1 calc R
C2 C 0.1568(7) 0.6980(7) 0.5314(4) 0.0475(13) Uani 1 1 d .
C3 C 0.2770(8) 0.6879(8) 0.6239(4) 0.0542(14) Uani 1 1 d .
C4 C 0.1060(7) 0.6435(7) 0.3609(4) 0.0467(13) Uani 1 1 d .
C5 C 0.2184(8) 0.6334(7) 0.4459(4) 0.0479(13) Uani 1 1 d .
H5 H 0.3351 0.5824 0.4436 0.058 Uiso 1 1 calc R
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
Cl1 0.0602(11) 0.0982(16) 0.0758(13) 0.0007(8) -0.0148(8) 0.0106(8)
O1 0.059(2) 0.103(4) 0.039(2) -0.008(2) -0.0192(17) 0.009(2)
O2 0.066(3) 0.108(4) 0.050(2) -0.015(2) -0.027(2) 0.030(2)
C7 0.038(2) 0.067(3) 0.028(2) -0.001(2) -0.0094(18) 0.008(2)
N2 0.048(2) 0.054(3) 0.040(2) 0.0044(19) -0.0135(18) -0.0007(19)
C6 0.046(3) 0.051(3) 0.045(3) 0.006(2) -0.010(2) -0.002(2)
C1 0.051(3) 0.060(3) 0.044(3) -0.001(2) -0.010(2) 0.003(2)
C2 0.045(3) 0.056(3) 0.041(3) 0.002(2) -0.014(2) -0.007(2)
C3 0.057(3) 0.065(3) 0.040(3) -0.001(3) -0.015(2) -0.004(3)
C4 0.048(3) 0.060(3) 0.032(2) -0.001(2) -0.006(2) -0.001(2)
C5 0.041(3) 0.047(3) 0.056(3) -0.004(2) -0.009(2) 0.004(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C6 N2 C4 117.8(4)
N2 C6 C1 123.7(5)
N2 C6 Cl1 116.4(4)
C1 C6 Cl1 119.9(4)
C6 C1 C2 117.2(5)
C5 C2 C1 119.7(5)
C5 C2 C3 120.2(5)
C1 C2 C3 120.2(5)
O2 C3 O1 125.8(5)
O2 C3 C2 121.1(5)
O1 C3 C2 113.1(5)
N2 C4 C5 122.0(5)
N2 C4 C7 116.1(4)
C5 C4 C7 121.9(5)
C2 C5 C4 119.7(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C6 1.706(5)
O1 C3 1.315(7)
O2 C3 1.198(7)
C7 C4 1.631(7)
N2 C6 1.338(7)
N2 C4 1.342(7)
C6 C1 1.388(7)
C1 C2 1.403(8)
C2 C5 1.349(8)
C2 C3 1.511(7)
C4 C5 1.396(7)
