#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003712.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_2003712
loop_
_publ_author_name
'Valle, G.'
'Ettorre, R.'
'Peruzzo, V.'
_publ_section_title
;
 Bis(4-bromopyrazole)dichlorocopper(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1293
_journal_page_last               1295
_journal_paper_doi               10.1107/S0108270195000163
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H6 Br2 Cl2 Cu1 N4'
_chemical_formula_sum            'C6 H6 Br2 Cl2 Cu N4'
_chemical_formula_weight         428.4
_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_type_scat_source           'IntTabIV and SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 95.2(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.851(1)
_cell_length_b                   15.077(2)
_cell_length_c                   9.990(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     577.6(2)
_diffrn_measurement_device       'Philips PW 1100'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1462
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.19
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.46
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.71
_refine_ls_hydrogen_treatment    refiso
_refine_ls_number_parameters     82
_refine_ls_number_reflns         833
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.361
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/|σ²(F)+0.00436F²|'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          833
_reflns_number_total             1385
_reflns_observed_criterion       >3\s(F)
_cod_data_source_file            na1136.cif
_cod_data_source_block           na1136a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/|\s^2^(F)+0.00436F^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)+0.00436F^2^|'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H6 Br2 Cl2 Cu1 N4'
_cod_database_code               2003712
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu .0 .0 .0 .0285(4)
Br .3083(2) .14381(7) .55374(9) .0423(3)
Cl -.4151(5) .0988(1) -.1002(2) .0303(6)
N(1) -.091(2) .1574(5) .1694(7) .036(2)
N(2) .037(2) .0734(4) .1664(6) .027(2)
C(3) .181(2) .0585(5) .2914(8) .033(3)
C(4) .152(2) .1314(6) .3722(8) .031(3)
C(5) -.027(2) .1949(5) .2907(8) .035(3)
H(1)N1 -.14(3) .170(7) .10(1) ?
H(1)C3 .27(3) .012(7) .329(9) ?
H(1)C5 -.08(3) .259(7) .316(9) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl Cu N(2) . 89.8(2) yes
N(2) Cu Cl 1_655 89.8(2) yes
Cu N(2) C(3) . 132.6(5) yes
N(1) N(2) C(3) . 104.9(6) yes
C(3) C(4) C(5) . 105.5(7) yes
C(3) C(4) Br . 127.9(6) yes
Cl Cu Cl 1_655 87.30(10) yes
Cu N(2) N(1) . 122.5(5) yes
N(2) N(1) C(5) . 112.1(7) yes
N(2) C(3) C(4) . 111.3(7) yes
N(1) C(5) C(4) . 106.1(7) yes
C(5) C(4) Br . 126.5(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu Cl 2.342(2) yes
N(1) N(2) 1.359(10) yes
C(3) C(4) 1.375(11) yes
C(4) C(5) 1.399(11) yes
Cu N(2) 1.991(6) yes
N(2) C(3) 1.339(10) yes
N(1) C(5) 1.339(11) yes
C(4) Br 1.867(8) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cu Cl 2.950(3) 1_655 yes
N(1) Cl 2.998(7) . yes
