#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003712.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_2003712
_publ_section_title
;
Bis(4-bromopyrazole)dichlorocopper(II)
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1293
_journal_page_last               1295
_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_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       \q/2\q
_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_interval_time  ?
_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_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          ?
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.30
_refine_ls_extinction_coef       ?
_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_scheme      1/|\s^2^(F)+0.00436F^2^|
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          833
_reflns_number_total             1385
_reflns_observed_criterion       >3\s(F)
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'C6 H6 Br2 Cl2 Cu1 N4'
_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 
;
_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) ?