#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/14/2001467.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001467
loop_
_publ_author_name
'Horan, C. J.'
'Haney, P. E.'
'Barnes, C. L.'
'Glaser, R.'
_publ_section_title
;
 Symmetrically H-bridged dimer of 2-carboxylatobenzenediazonium. The
 1:1 complex between 2-carboxybenzenediazonium chloride and
 benzenediazonium-2-carboxylate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1525
_journal_page_last               1528
_journal_paper_doi               10.1107/S0108270193001040
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H4 N2 O2, 0.5(H1 Cl1), H2 O1'
_chemical_formula_sum            'C7 H6.5 Cl0.5 N2 O2'
_chemical_formula_weight         184.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                84.37(2)
_cell_angle_beta                 80.74(2)
_cell_angle_gamma                78.18(2)
_cell_formula_units_Z            1
_cell_length_a                   4.8238(15)
_cell_length_b                   7.510(2)
_cell_length_c                   11.915(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     416.0(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1647
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.41
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.33
_refine_ls_goodness_of_fit_obs   1.84
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1117
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.043
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0015(F²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          1117
_reflns_number_total             1459
_reflns_observed_criterion       I<=2.5\s(I)
_cod_data_source_file            gr1005.cif
_cod_data_source_block           gr1005_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0015(F^2^)]' 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^(F)+0.0015(F^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2001467
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
C(1) .1492(6) .3282(4) .8437(2) 0
C(2) .3532(6) .3700(4) .7544(2) 0
C(3) .5929(7) .2499(4) .7086(3) 0
C(4) .6319(7) .0736(4) .7569(3) 0
C(5) .4407(8) .0252(5) .8470(3) 0
C(6) .2029(7) .1507(4) .8902(3) 0
C(7) -.1167(7) .4603(4) .8838(3) 0
O(1) -.1716(5) .6074(3) .8299(2) 0
O(2) -.2712(5) .4005(3) .97136(19) 0
N(1) .3278(6) .5513(4) .7058(2) 0
N(2) .3370(8) .6845(5) .6646(3) 0
Cl(1) 0 .5 .5 0
H(0) -.5 .5 1.0 0
O(W) .2129(7) .0759(4) .0759(4) 2
H(3) .755(8) .288(5) .651(3) 0
H(4) .800(9) -.022(5) .727(3) 0
H(5) .489(9) -.094(6) .874(3) 0
H(6) .073(9) .121(5) .954(3) 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(6) 114.9(3) yes
C(2) C(1) C(7) 123.3(3) yes
C(6) C(1) C(7) 121.8(3) yes
C(1) C(2) C(3) 125.7(3) yes
C(1) C(2) N(1) 119.2(3) yes
C(3) C(2) N(1) 115.0(3) yes
C(2) C(3) C(4) 116.8(3) yes
C(3) C(4) C(5) 120.1(3) yes
C(4) C(5) C(6) 121.1(3) yes
C(1) C(6) C(5) 121.4(3) yes
C(1) C(7) O(1) 119.0(3) yes
C(1) C(7) O(2) 114.2(3) yes
O(1) C(7) O(2) 126.8(3) yes
C(2) N(1) N(2) 172.7(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.387(4) yes
C(1) C(6) 1.383(4) yes
C(1) C(7) 1.494(4) yes
C(2) C(3) 1.384(4) yes
C(2) N(1) 1.415(4) yes
C(3) C(4) 1.379(5) yes
C(4) C(5) 1.371(5) yes
C(5) C(6) 1.389(5) yes
C(7) O(1) 1.224(4) yes
C(7) O(2) 1.280(4) yes
N(1) N(2) 1.076(4) yes
