#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/77/2007783.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_2007783
loop_
_publ_author_name
'Koman, Marian'
'Melník, Milan'
'Glowiak, Tadeus'
_publ_section_title
;Bis(methyl
 3-pyridyl-κN¹-carbamate)bis(propionato-κO)copper(II)--Water
 (4/1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1604
_journal_page_last               1605
_journal_paper_doi               10.1107/S0108270198006313
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C3 H5 O2)2 (C7 H8 N2 O2)2], 0.25H2 O1'
_chemical_formula_moiety         'C20 H26 Cu1 N4 O8, 0.25(H2 O)'
_chemical_formula_sum            'C20 H26.5 Cu N4 O8.25'
_chemical_formula_weight         518.5
_chemical_name_common            Cu(prop)₂(mpc)₂.1/4H₂O
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.674(3)
_cell_length_b                   20.674(3)
_cell_length_c                   5.8040(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      4.5
_cell_volume                     2480.7(7)
_computing_cell_refinement       'Syntex P2₁ software'
_computing_data_collection       'Syntex P2₁ software'
_computing_data_reduction        'XP21 (Palelčík, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.2170
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2996
_diffrn_reflns_theta_max         80.30
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    'flotation in C~6~H~6~/CHBr~3~'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.789
_refine_ls_goodness_of_fit_obs   0.921
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_restrained_S_obs      0.921
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0802P)²+2.2069P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.165
_refine_ls_wR_factor_obs         0.117
_reflns_number_observed          1508
_reflns_number_total             2640
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1193.cif
_cod_data_source_block           jon04
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0802P)^2^+2.2069P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0802P)^2^+2.2069P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C20 H26.50 Cu1 N4 O8.25'
_cod_database_code               2007783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cu 0.0000 0.5000 0.0000 0.0515(2) Uani d S 1 . Cu
O1 -0.08191(9) 0.46590(10) 0.1166(4) 0.0607(5) Uani d . 1 . O
O2 -0.07128(11) 0.40928(11) -0.2001(4) 0.0741(6) Uani d . 1 . O
O3 -0.00413(11) 0.25609(10) 0.9293(4) 0.0700(6) Uani d . 1 . O
O4 0.08356(12) 0.23123(10) 0.7189(4) 0.0775(7) Uani d . 1 . O
N1 0.04708(10) 0.42613(10) 0.1563(4) 0.0522(5) Uani d . 1 . N
N2 0.02082(11) 0.31979(11) 0.6408(4) 0.0583(6) Uani d . 1 . N
H2 -0.01226(11) 0.34064(11) 0.6913(4) 0.070 Uiso calc R 1 . H
C1 -0.09911(14) 0.42069(15) -0.0178(6) 0.0614(8) Uani d . 1 . C
C2 -0.1562(2) 0.3811(2) 0.0586(9) 0.0952(13) Uani d . 1 . C
H2A -0.1479(2) 0.3669(2) 0.2151(9) 0.114 Uiso calc R 1 . H
H2B -0.1934(2) 0.4096(2) 0.0643(9) 0.114 Uiso calc R 1 . H
C3 -0.1736(4) 0.3271(3) -0.0688(19) 0.189(4) Uani d . 1 . C
H3A -0.212(2) 0.308(2) -0.003(8) 0.283 Uiso calc R 1 . H
H3B -0.1389(15) 0.2962(15) -0.066(11) 0.283 Uiso calc R 1 . H
H3C -0.182(3) 0.3397(6) -0.225(4) 0.283 Uiso calc R 1 . H
C4 0.02374(13) 0.39900(12) 0.3466(5) 0.0523(6) Uani d . 1 . C
H4 -0.01264(13) 0.41710(12) 0.4154(5) 0.063 Uiso calc R 1 . H
C5 0.05143(13) 0.34493(12) 0.4463(5) 0.0508(6) Uani d . 1 . C
C6 0.10614(13) 0.31907(13) 0.3439(6) 0.0612(7) Uani d . 1 . C
H6 0.12664(13) 0.28313(13) 0.4067(6) 0.073 Uiso calc R 1 . H
C7 0.12943(13) 0.34788(14) 0.1466(6) 0.0630(8) Uani d . 1 . C
H7 0.16598(13) 0.33107(14) 0.0749(6) 0.076 Uiso calc R 1 . H
C8 0.09963(13) 0.40057(13) 0.0556(5) 0.0542(7) Uani d . 1 . C
H8 0.11586(13) 0.41918(13) -0.0783(5) 0.065 Uiso calc R 1 . H
C10 0.03802(15) 0.26579(13) 0.7580(5) 0.0584(7) Uani d . 1 . C
C11 0.0065(2) 0.1990(2) 1.0660(7) 0.0853(11) Uani d . 1 . C
H11A -0.0232(10) 0.1986(7) 1.193(3) 0.128 Uiso calc R 1 . H
H11B 0.0500(5) 0.1990(7) 1.123(4) 0.128 Uiso calc R 1 . H
H11C -0.0004(14) 0.1613(2) 0.9728(15) 0.128 Uiso calc R 1 . H
OW 0.2414(17) 0.2642(13) 0.679(3) 0.098(9) Uiso d P 0.12 . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu O1 . 5_565 180.0 ?
O1 Cu N1 . 5_565 90.61(8) yes
O1 Cu N1 5_565 5_565 89.39(8) ?
O1 Cu N1 . . 89.39(8) yes
O1 Cu N1 5_565 . 90.61(8) ?
N1 Cu N1 5_565 . 180.0 ?
C1 O1 Cu . . 107.2(2) yes
C10 O3 C11 . . 115.7(3) yes
C4 N1 C8 . . 119.3(2) ?
C4 N1 Cu . . 121.0(2) yes
C8 N1 Cu . . 119.4(2) yes
C10 N2 C5 . . 126.5(2) ?
O2 C1 O1 . . 122.7(3) ?
O2 C1 C2 . . 121.2(3) ?
O1 C1 C2 . . 116.1(3) ?
C3 C2 C1 . . 119.0(5) ?
N1 C4 C5 . . 122.6(3) ?
C4 C5 C6 . . 118.1(3) ?
C4 C5 N2 . . 116.9(2) ?
C6 C5 N2 . . 125.0(2) ?
C7 C6 C5 . . 118.4(3) ?
C8 C7 C6 . . 120.7(3) ?
N1 C8 C7 . . 120.9(3) ?
O4 C10 O3 . . 124.1(3) ?
O4 C10 N2 . . 126.8(3) ?
O3 C10 N2 . . 109.0(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O1 . 1.955(2) yes
Cu O1 5_565 1.955(2) ?
Cu N1 5_565 2.025(2) ?
Cu N1 . 2.025(2) yes
O1 C1 . 1.268(4) yes
O2 C1 . 1.227(4) yes
O3 C10 . 1.337(4) yes
O3 C11 . 1.439(4) yes
O4 C10 . 1.204(3) ?
N1 C4 . 1.330(3) yes
N1 C8 . 1.342(3) yes
N2 C10 . 1.355(3) yes
N2 C5 . 1.395(4) yes
C1 C2 . 1.503(5) ?
C2 C3 . 1.387(8) ?
C4 C5 . 1.383(3) ?
C5 C6 . 1.385(4) ?
C6 C7 . 1.378(5) ?
C7 C8 . 1.358(4) ?
OW OW 2 0.68(5) ?
OW OW 7_567 0.95(3) ?
OW OW 8_657 0.95(3) ?
