#------------------------------------------------------------------------------
#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/95/2009592.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_2009592
loop_
_publ_author_name
'Parvez, M.'
'Birdsall, W. J.'
_publ_section_title
;Diamminebis[5-methylpyrimidine-2,4(1H,3H)dionato(1--)-N³]copper(II)
 trihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              540
_journal_page_last               542
_journal_paper_doi               10.1107/S0108270193009886
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H22 Cu N6 O7'
_chemical_formula_weight         401.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 96.10(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.9650(10)
_cell_length_b                   18.692(4)
_cell_length_c                   9.1500(10)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     844.4(3)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1718
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.61
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  1.0704
_exptl_absorpt_correction_T_min  0.8386
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.28
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1192
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.17
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          1192
_reflns_number_total             1537
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1046.cif
_cod_data_source_block           br1046_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        844.4(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C10 H22 Cu1 N6 O7'
_cod_database_code               2009592
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu(1) .2658(3) .0041 -.12440(10)
O(1) .674(2) -.0183(4) .1830(10)
O(2) -.009(2) .1199(5) -.0270(10)
O(3) -.141(2) .0302(4) -.4320(10)
O(4) .536(2) -.1106(5) -.2240(10)
O(5) .060(2) .1742(5) .6230(10)
O(6) .450(3) .3079(7) .9600(10)
O(7) .923(2) .2555(5) .8630(10)
N(1) .327(2) .0505(6) .0770(10)
N(2) .491(2) .0641(7) .3240(10)
N(3) .199(2) -.0387(5) -.3240(10)
N(4) .023(2) -.0589(7) -.5670(10)
N(5) .497(2) .0783(7) -.2060(10)
N(6) .038(2) -.0687(7) -.0440(10)
C(1) .507(2) .0306(7) .1930(10)
C(2) .306(3) .1195(7) .3380(10)
C(3) .136(2) .1422(7) .2220(10)
C(4) .151(2) .1044(7) .0860(10)
C(5) -.063(3) .2031(9) .2360(10)
C(6) .027(2) -.0183(7) -.4390(10)
C(7) .193(2) -.1132(7) -.5790(10)
C(8) .374(2) -.1354(6) -.4740(10)
C(9) .376(3) -.0962(7) -.3360(10)
C(10) .557(3) -.1962(8) -.483(2)
H(1) .6074 .0492 .4062
H(2) -.1042 -.0478 -.6491
H(3) .6428 .0539 -.2468
H(4) .3934 .1035 -.2797
H(5) .5688 .1082 -.1293
H(6) .0335 -.0623 .0578
H(7) -.1403 -.0674 -.0931
H(8) .1122 -.1159 -.0599
H(9) .2983 .1416 .4302
H(10) .0354 .2450 .2659
H(11) -.1652 .2106 .1444
H(12) -.1801 .1908 .3080
H(13) .1819 -.1377 -.6719
H(14) .4525 -.2390 -.5005
H(15) .6666 -.1893 -.5593
H(16) .6673 -.2012 -.3915
H(17) .0281 .2231 .6517
H(18) -.0691 .1377 .6318
H(19) .4965 .3395 1.0426
H(20) .4622 .3315 .8688
H(21) .8932 .2093 .8991
H(22) .7486 .2697 .8834
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
N(1) Cu(1) N(3) 178.2(5) yes
N(1) Cu(1) N(6) 89.6(4) yes
N(3) Cu(1) N(6) 91.0(4) yes
Cu(1) N(1) C(1) 127.6(9) yes
C(1) N(1) C(4) 122.0(10) yes
Cu(1) N(3) C(6) 129.6(9) yes
C(6) N(3) C(9) 120.0(10) yes
O(1) C(1) N(1) 122.0(10) yes
N(1) C(1) N(2) 117.0(10) yes
C(2) C(3) C(4) 116.0(10) yes
C(4) C(3) C(5) 121.0(10) yes
N(1) Cu(1) N(5) 90.5(4) yes
N(3) Cu(1) N(5) 88.9(4) yes
N(5) Cu(1) N(6) 179.9(5) yes
Cu(1) N(1) C(4) 109.9(7) yes
C(1) N(2) C(2) 121.0(10) yes
Cu(1) N(3) C(9) 109.6(7) yes
C(6) N(4) C(7) 122.0(10) yes
O(1) C(1) N(2) 120.0(10) yes
N(2) C(2) C(3) 121.0(10) yes
C(2) C(3) C(5) 121.0(10) yes
O(2) C(4) N(1) 118.0(10) yes
O(2) C(4) C(3) 120.0(10) yes
O(3) C(6) N(3) 123.0(10) yes
N(3) C(6) N(4) 117.0(10) yes
C(7) C(8) C(9) 114.0(10) yes
C(9) C(8) C(10) 119.0(10) yes
O(4) C(9) C(8) 122.0(10) yes
N(1) C(4) C(3) 120.0(10) yes
O(3) C(6) N(4) 119.0(10) yes
N(4) C(7) C(8) 124.0(10) yes
C(7) C(8) C(10) 125.0(10) yes
O(4) C(9) N(3) 116.0(10) yes
N(3) C(9) C(8) 120.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) N(1) 2.030(10) yes
Cu(1) N(5) 2.000(10) yes
O(1) C(1) 1.240(10) yes
O(3) C(6) 1.240(10) yes
N(1) C(1) 1.360(10) yes
N(2) C(1) 1.360(10) yes
N(3) C(6) 1.340(10) yes
N(4) C(6) 1.39(2) yes
C(2) C(3) 1.35(2) yes
C(3) C(5) 1.52(2) yes
C(8) C(9) 1.46(2) yes
Cu(1) N(3) 1.990(10) yes
Cu(1) N(6) 1.960(10) yes
O(2) C(4) 1.260(10) yes
O(4) C(9) 1.260(10) yes
N(1) C(4) 1.34(2) yes
N(2) C(2) 1.40(2) yes
N(3) C(9) 1.400(10) yes
N(4) C(7) 1.33(2) yes
C(3) C(4) 1.45(2) yes
C(7) C(8) 1.31(2) yes
C(8) C(10) 1.46(2) yes
