#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:32:59 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/65/7226508.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_7226508
loop_
_publ_author_name
'Liu, Dong-Sheng'
'Chen, Wen-Tong'
'Huang, Jian-Gen'
'Cheng, Xiao-Di'
'Wang, Jie'
'Sui, Yan'
_publ_section_title
;
 Syntheses, structures and investigation of the properties of mercury
 coordination polymers based on 5-amino-tetrazolate ligands
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7865
_journal_paper_doi               10.1039/C6CE01790H
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C H2 Cl Hg N5'
_chemical_formula_sum            'C H2 Cl Hg N5'
_chemical_formula_weight         320.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-24 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.270(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8459(13)
_cell_length_b                   6.9731(15)
_cell_length_c                   6.1725(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     250.92(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics    'Diamond K.Brandenburg, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1444
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         3.31
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    31.077
_exptl_absorpt_correction_T_max  0.005
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    4.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         4.267
_refine_diff_density_min         -3.088
_refine_diff_density_rms         0.544
_refine_ls_abs_structure_details 'Flack H D (1983), 354 Friedel pairs'
_refine_ls_abs_structure_Flack   0.2(6)
_refine_ls_extinction_coef       0.069(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         819
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+22.5606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                754
_reflns_number_total             819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01790h2.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226506--7226509.cif.
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7226508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Hg1 Hg 0.27088(16) -0.0121 0.08713(14) 0.0279(6) Uani 1 1 d .
Cl1 Cl -0.2155(12) 0.0884(12) 0.0615(13) 0.0277(17) Uani 1 1 d .
N1 N 0.280(4) 0.095(3) -0.231(4) 0.016(5) Uiso 1 1 d .
N2 N 0.475(5) 0.185(4) -0.290(5) 0.033(7) Uani 1 1 d .
N3 N 0.476(6) 0.187(4) -0.503(6) 0.032(8) Uani 1 1 d .
N4 N 0.287(4) 0.093(3) -0.587(4) 0.018(5) Uiso 1 1 d .
N5 N -0.040(5) -0.040(6) -0.423(5) 0.045(8) Uiso 1 1 d .
H5A H -0.1163 -0.0629 -0.5449 0.054 Uiso 1 1 calc R
H5B H -0.0975 -0.0679 -0.3030 0.054 Uiso 1 1 calc R
C1 C 0.161(4) 0.037(3) -0.421(5) 0.016(6) Uiso 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
Hg1 0.0325(8) 0.0393(8) 0.0116(7) -0.0006(8) 0.0006(4) -0.0005(10)
Cl1 0.027(4) 0.025(4) 0.030(4) 0.002(3) -0.009(3) -0.002(3)
N2 0.046(18) 0.019(13) 0.033(17) -0.002(12) 0.004(13) 0.015(11)
N3 0.036(17) 0.04(2) 0.019(13) -0.001(18) 0.004(12) 0.002(16)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Hg1 N4 139.0(9) . 1_556
N1 Hg1 Cl1 87.5(6) . .
N4 Hg1 Cl1 86.7(7) 1_556 .
N1 Hg1 Cl1 93.2(6) . 2_545
N4 Hg1 Cl1 127.9(7) 1_556 2_545
Cl1 Hg1 Cl1 97.25(18) . 2_545
Hg1 Cl1 Hg1 109.1(2) . 2
N2 N1 C1 106(2) . .
N2 N1 Hg1 119.5(19) . .
C1 N1 Hg1 130.1(18) . .
N3 N2 N1 110(3) . .
N2 N3 N4 108(3) . .
N3 N4 C1 109(2) . .
N3 N4 Hg1 120(2) . 1_554
C1 N4 Hg1 128.4(18) . 1_554
N5 C1 N4 131(3) . .
N5 C1 N1 122(3) . .
N4 C1 N1 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.10(2) .
Hg1 N4 2.14(2) 1_556
Hg1 Cl1 2.922(8) .
Hg1 Cl1 2.943(8) 2_545
Cl1 Hg1 2.943(8) 2
N1 N2 1.38(4) .
N1 C1 1.38(4) .
N2 N3 1.31(5) .
N3 N4 1.36(4) .
N4 C1 1.36(4) .
N4 Hg1 2.14(2) 1_554
N5 C1 1.29(4) .
