#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/11/2001135.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_2001135
loop_
_publ_author_name
'Otieno, T.'
'Rettig, S. J.'
'Thompson, R. C.'
'Trotter, J.'
_publ_section_title
;Structure of
 (nitrato-O)(nitrato-O,O')tris(pyridazine-N)copper(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2067
_journal_page_last               2070
_journal_paper_doi               10.1107/S0108270193004986
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H12 Cu N8 O6'
_chemical_formula_weight         427.82
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 92.220(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.3900(10)
_cell_length_b                   15.5850(10)
_cell_length_c                   13.0580(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      106.4
_cell_measurement_theta_min      75.0
_cell_volume                     1706.2(3)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4045
_diffrn_reflns_theta_max         155
_diffrn_standards_decay_%        21
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       1.49E-5(15)
_refine_ls_extinction_method     Secondary
_refine_ls_goodness_of_fit_obs   2.83
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2772
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/σ²(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          2772
_reflns_number_total             3640
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cd1045.cif
_cod_data_source_block           cd1045_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2001135
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu(1) .33519(4) .20556(2) .54427(3)
O(1) .2189(2) .15704(13) .3966(2)
O(2) .2241(13) .0243(7) .4291(8)
O(2A) .13140(10) .0327(7) .4328(9)
O(2B) .300(2) .0257(12) .378(2)
O(3) .156(2) .0668(13) .2788(12)
O(3A) .108(3) .069(2) .288(2)
O(3B) .279(4) .039(2) .305(3)
O(4) .3683(2) .08943(12) .6080(2)
O(5) .4692(3) .1726(2) .7249(2)
O(6) .4368(4) .0383(2) .7553(2)
N(1) .5493(2) .19728(14) .4785(2)
N(2) .6313(3) .2696(2) .4640(2)
N(3) .1228(3) .21322(14) .6149(2)
N(4) .0826(3) .2904(2) .6514(2)
N(5) .3251(3) .3315(2) .5226(2)
N(6) .2375(4) .3611(2) .4440(2)
N(7) .1866(3) .0826(2) .3685(2)
N(8) .4280(3) .0999(2) .6992(2)
C(1) .6034(3) .1238(2) .4454(2)
C(2) .7449(4) .1164(2) .3945(3)
C(3) .8292(4) .1887(2) .3786(3)
C(4) .7662(4) .2633(2) .4152(3)
C(5) .0283(3) .1468(2) .6253(2)
C(6) -.1155(4) .1530(2) .6740(3)
C(7) -.1580(4) .2299(2) .7113(3)
C(8) -.0533(4) .2970(2) .6976(3)
C(9) .3869(4) .3819(2) .5940(2)
C(10) .3615(5) .4682(3) .5898(4)
C(11) .2746(6) .5014(2) .5109(4)
C(12) .2152(5) .4466(3) .4379(3)
H(1) .5411 .0718 .4571
H(2) .7824 .0605 .3708
H(3) .9298 .1879 .3429
H(4) .8259 .3164 .4043
H(5) .0603 .0912 .5979
H(6) -.1844 .1028 .6810
H(7) -.2581 .2378 .7464
H(8) -.0825 .3534 .7242
H(9) .4518 .3574 .6508
H(10) .4063 .5056 .6439
H(11) .2547 .5633 .5061
H(12) .1541 .4701 .3789
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
O(1) Cu(1) O(5) 149.10(9) yes
O(4) Cu(1) N(5) 162.83(9) yes
N(1) Cu(1) N(3) 178.20(10) yes
O(1) Cu(1) O(4) 95.78(8) yes
O(1) Cu(1) N(1) 88.71(8) yes
O(1) Cu(1) N(3) 92.84(8) yes
O(1) Cu(1) N(5) 101.25(9) yes
O(4) Cu(1) O(5) 53.33(8) yes
O(4) N(8) O(5) 117.8(3) yes
O(4) N(8) O(6) 118.4(3) yes
O(5) N(8) O(6) 123.8(3) yes
N(1) C(1) C(2) 123.0(3) yes
C(1) C(2) C(3) 117.8(3) yes
C(2) C(3) C(4) 116.3(3) yes
O(4) Cu(1) N(1) 90.42(8) yes
O(4) Cu(1) N(3) 88.55(8) yes
O(5) Cu(1) N(1) 90.70(8) yes
O(5) Cu(1) N(3) 87.52(8) yes
O(5) Cu(1) N(5) 109.60(10) yes
N(1) Cu(1) N(5) 92.08(9) yes
N(3) Cu(1) N(5) 88.48(9) yes
O(1) N(7) O(2) 116.8(5) yes
O(1) N(7) O(3) 121.0(10) yes
O(2) N(7) O(3) 120.0(10) yes
N(2) C(4) C(3) 125.4(3) yes
N(2) N(1) C(1) 120.1(2) yes
N(1) N(2) C(4) 117.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) O(1) 2.258(2) yes
Cu(1) O(4) 2.007(2) yes
Cu(1) O(5) 2.624(3) yes
C(1) H(1) 0.980 no
C(2) H(2) 0.980 no
O(4) N(8) 1.283(3) yes
O(5) N(8) 1.228(4) yes
O(6) N(8) 1.208(4) yes
C(5) H(5) 0.980 no
C(6) H(6) 0.980 no
N(1) N(2) 1.338(3) yes
N(1) C(1) 1.311(3) yes
N(2) C(4) 1.324(4) yes
C(3) H(3) 0.980 no
C(4) H(4) 0.980 no
Cu(1) N(1) 2.025(2) yes
Cu(1) N(3) 2.042(2) yes
Cu(1) N(5) 1.984(2) yes
C(7) H(7) 0.980 no
C(8) H(8) 0.980 no
O(1) N(7) 1.243(3) yes
O(2) N(7) 1.240(10) yes
O(3) N(7) 1.22(2) yes
C(11) H(11) 0.980 no
C(12) H(12) 0.980 no
C(1) C(2) 1.388(4) yes
C(2) C(3) 1.351(4) yes
C(3) C(4) 1.370(4) yes
C(9) H(9) 0.980 no
C(10) H(10) 0.980 no
