#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:35:26 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/98/7049884.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_7049884
loop_
_publ_author_name
'KaniŽaj, Lidija'
'Molčanov, Krešimir'
'Torić, Filip'
'Pajić, Damir'
'Lončarić, Ivor'
'Šantić, Ana'
'Jurić, Marijana'
_publ_section_title
;
 Ladder-like [CrCu] coordination polymers containing unique bridging modes
 of [Cr(C₂O₄)₃]³⁻ and
 Cr₂O₇².
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7891
_journal_page_last               7898
_journal_paper_doi               10.1039/c9dt01195a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C13 H7 Cr1 Cu1 N2 O5.5'
_chemical_formula_sum            'C13 H8 Cr Cu N2 O5.5'
_chemical_formula_weight         395.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-01-22T13:28:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-02-08 deposited with the CCDC.    2019-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                91.630(6)
_cell_angle_beta                 109.709(7)
_cell_angle_gamma                95.890(7)
_cell_formula_units_Z            2
_cell_length_a                   7.2322(6)
_cell_length_b                   9.7882(8)
_cell_length_c                   10.0034(6)
_cell_measurement_reflns_used    1701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8996
_cell_measurement_theta_min      4.5479
_cell_volume                     661.63(9)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4683
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.09
_diffrn_reflns_theta_min         4.552
_exptl_absorpt_coefficient_mu    9.057
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.75634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2593
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1031P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                2144
_reflns_number_total             2593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01195a2.cif
_cod_data_source_block           lidija_p7_zuti_100k
_cod_depositor_comments
'Adding full bibliography for 7049883--7049885.cif.'
_cod_original_formula_sum        'C13 H8 Cr1 Cu1 N2 O5.5'
_cod_database_code               7049884
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Cu1 0.17305(10) 0.17920(7) 0.70879(6) 0.0253(2) Uani d 1 Cu
O5 0.0929(5) -0.0219(4) 0.6830(3) 0.0273(7) Uani d 1 O
O6 0.0737(5) 0.1751(4) 0.4981(3) 0.0281(7) Uani d 1 O
C1 0.0047(7) -0.0573(5) 0.5527(5) 0.0240(9) Uani d 1 C
N2 0.2160(6) 0.3831(4) 0.7306(4) 0.0272(8) Uani d 1 N
N1 0.2164(6) 0.1976(5) 0.9176(4) 0.0273(8) Uani d 1 N
C11 0.2208(7) 0.4726(6) 0.6354(5) 0.0306(10) Uani d 1 C
H11 0.214101 0.439903 0.545521 0.037 Uiso calc 1 H
C10 0.2355(7) 0.6157(5) 0.6647(5) 0.0319(10) Uani d 1 C
H10 0.238583 0.676308 0.59528 0.038 Uiso calc 1 H
C9 0.2453(7) 0.6645(5) 0.7978(5) 0.0302(9) Uani d 1 C
H9 0.251061 0.758432 0.818391 0.036 Uiso calc 1 H
C8 0.2465(7) 0.5706(5) 0.9027(5) 0.0286(9) Uani d 1 C
C7 0.2313(6) 0.4321(5) 0.8629(4) 0.0253(9) Uani d 1 C
C6 0.2289(7) 0.3298(5) 0.9631(4) 0.0259(9) Uani d 1 C
C5 0.2409(7) 0.3711(6) 1.1020(5) 0.0294(10) Uani d 1 C
C4 0.2351(7) 0.2636(6) 1.1937(5) 0.0334(11) Uani d 1 C
H4 0.240275 0.284521 1.286234 0.04 Uiso calc 1 H
C3 0.2220(8) 0.1308(6) 1.1462(5) 0.0364(11) Uani d 1 C
H3 0.217915 0.060484 1.206174 0.044 Uiso calc 1 H
C2 0.2145(8) 0.0990(6) 1.0064(5) 0.0325(10) Uani d 1 C
H2 0.208178 0.007655 0.975325 0.039 Uiso calc 1 H
C13 0.2593(8) 0.6108(6) 1.0455(5) 0.0338(10) Uani d 1 C
H13 0.269126 0.703713 1.072625 0.041 Uiso calc 1 H
C12 0.2572(7) 0.5156(6) 1.1411(5) 0.0325(10) Uani d 1 C
H12 0.26647 0.543993 1.232868 0.039 Uiso calc 1 H
Cr1 0.57261(15) 0.15016(10) 0.60703(9) 0.0364(3) Uani d 1 Cr
O1 0.4811(5) 0.1354(4) 0.7341(3) 0.0314(7) Uani d 1 O
O2 0.4987(7) 0.2791(6) 0.5172(5) 0.0533(12) Uani d 1 O
O4A 0.8167(13) 0.2010(11) 0.6968(11) 0.040(2) Uani d 0.5 O
O4B 0.7938(14) 0.1466(13) 0.6472(12) 0.045(2) Uani d 0.5 O
O3 0.5834(15) -0.0135(10) 0.5288(10) 0.052(2) Uani d 0.5 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
S S 0.3331 0.5567 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Cu1 O6 85.61(14) . .
O5 Cu1 N2 172.38(16) . .
O6 Cu1 N2 93.24(15) . .
O5 Cu1 N1 96.47(16) . .
O6 Cu1 N1 167.45(16) . .
N2 Cu1 N1 83.05(17) . .
O5 Cu1 O1 87.87(14) . .
O6 Cu1 O1 96.72(13) . .
N2 Cu1 O1 99.74(15) . .
N1 Cu1 O1 95.73(14) . .
C1 O5 Cu1 110.0(3) . .
C1 O6 Cu1 110.0(3) 2_556 .
O6 C1 O5 125.9(4) 2_556 .
O6 C1 C1 117.5(5) 2_556 2_556
O5 C1 C1 116.5(5) . 2_556
C11 N2 C7 118.2(4) . .
C11 N2 Cu1 129.5(3) . .
C7 N2 Cu1 112.2(3) . .
C2 N1 C6 119.4(4) . .
C2 N1 Cu1 128.9(4) . .
C6 N1 Cu1 111.3(3) . .
N2 C11 C10 122.5(4) . .
N2 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
C9 C10 C11 118.9(4) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C10 C9 C8 119.4(5) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C7 C8 C9 117.0(4) . .
C7 C8 C13 119.2(4) . .
C9 C8 C13 123.9(5) . .
N2 C7 C8 123.9(4) . .
N2 C7 C6 115.8(4) . .
C8 C7 C6 120.4(4) . .
N1 C6 C5 123.3(4) . .
N1 C6 C7 117.1(4) . .
C5 C6 C7 119.6(5) . .
C6 C5 C4 116.1(5) . .
C6 C5 C12 119.0(4) . .
C4 C5 C12 125.0(4) . .
C3 C4 C5 120.0(4) . .
C3 C4 H4 120 . .
C5 C4 H4 120 . .
C4 C3 C2 120.0(5) . .
C4 C3 H3 120 . .
C2 C3 H3 120 . .
N1 C2 C3 121.2(5) . .
N1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C12 C13 C8 121.1(5) . .
C12 C13 H13 119.4 . .
C8 C13 H13 119.4 . .
C13 C12 C5 120.7(4) . .
C13 C12 H12 119.6 . .
C5 C12 H12 119.6 . .
O4B Cr1 O2 112.5(4) . .
O4B Cr1 O1 116.9(4) . .
O2 Cr1 O1 110.6(2) . .
O4B Cr1 O4A 23.7(4) . .
O2 Cr1 O4A 103.7(4) . .
O1 Cr1 O4A 102.7(4) . .
O4B Cr1 O3 78.1(6) . .
O2 Cr1 O3 123.8(4) . .
O1 Cr1 O3 111.8(4) . .
O4A Cr1 O3 101.1(5) . .
O4B Cr1 O3 114.9(6) . 2_656
O2 Cr1 O3 97.0(4) . 2_656
O1 Cr1 O3 102.9(3) . 2_656
O4A Cr1 O3 138.6(4) . 2_656
O3 Cr1 O3 38.7(6) . 2_656
Cr1 O1 Cu1 122.73(18) . .
O4B O4A Cr1 62.8(12) . .
O4A O4B Cr1 93.5(12) . .
O3 O3 Cr1 74.2(8) 2_656 .
O3 O3 Cr1 67.2(8) 2_656 2_656
Cr1 O3 Cr1 141.3(6) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 O5 . 1.978(4)
Cu1 O6 . 1.982(3)
Cu1 N2 . 1.983(4)
Cu1 N1 . 2.005(4)
Cu1 O1 . 2.244(3)
O5 C1 . 1.262(6)
O6 C1 2_556 1.244(6)
C1 C1 2_556 1.552(8)
N2 C11 . 1.318(6)
N2 C7 . 1.359(6)
N1 C2 . 1.332(6)
N1 C6 . 1.343(7)
C11 C10 . 1.409(8)
C11 H11 . 0.93
C10 C9 . 1.378(7)
C10 H10 . 0.93
C9 C8 . 1.414(7)
C9 H9 . 0.93
C8 C7 . 1.384(7)
C8 C13 . 1.441(7)
C7 C6 . 1.441(6)
C6 C5 . 1.408(6)
C5 C4 . 1.422(7)
C5 C12 . 1.439(8)
C4 C3 . 1.354(9)
C4 H4 . 0.93
C3 C2 . 1.406(7)
C3 H3 . 0.93
C2 H2 . 0.93
C13 C12 . 1.357(8)
C13 H13 . 0.93
C12 H12 . 0.93
Cr1 O4B . 1.516(9)
Cr1 O2 . 1.602(5)
Cr1 O1 . 1.623(3)
Cr1 O4A . 1.702(9)
Cr1 O3 . 1.783(9)
Cr1 O3 2_656 1.861(9)
O4A O4B . 0.685(11)
O3 O3 2_656 1.21(2)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cu1 O5 C1 O6 -175.8(4) . 2_556
Cu1 O5 C1 C1 4.6(6) . 2_556
C7 N2 C11 C10 -1.8(7) . .
Cu1 N2 C11 C10 174.2(4) . .
N2 C11 C10 C9 0.0(8) . .
C11 C10 C9 C8 2.0(7) . .
C10 C9 C8 C7 -2.0(7) . .
C10 C9 C8 C13 179.1(5) . .
C11 N2 C7 C8 1.7(7) . .
Cu1 N2 C7 C8 -174.9(4) . .
C11 N2 C7 C6 -178.9(4) . .
Cu1 N2 C7 C6 4.5(5) . .
C9 C8 C7 N2 0.2(7) . .
C13 C8 C7 N2 179.2(4) . .
C9 C8 C7 C6 -179.2(4) . .
C13 C8 C7 C6 -0.2(7) . .
C2 N1 C6 C5 0.2(7) . .
Cu1 N1 C6 C5 174.0(4) . .
C2 N1 C6 C7 179.7(4) . .
Cu1 N1 C6 C7 -6.5(5) . .
N2 C7 C6 N1 1.4(6) . .
C8 C7 C6 N1 -179.2(4) . .
N2 C7 C6 C5 -179.0(4) . .
C8 C7 C6 C5 0.4(7) . .
N1 C6 C5 C4 -1.2(7) . .
C7 C6 C5 C4 179.2(4) . .
N1 C6 C5 C12 179.0(4) . .
C7 C6 C5 C12 -0.6(7) . .
C6 C5 C4 C3 1.0(7) . .
C12 C5 C4 C3 -179.2(5) . .
C5 C4 C3 C2 0.1(8) . .
C6 N1 C2 C3 1.1(7) . .
Cu1 N1 C2 C3 -171.5(4) . .
C4 C3 C2 N1 -1.3(8) . .
C7 C8 C13 C12 0.2(7) . .
C9 C8 C13 C12 179.1(5) . .
C8 C13 C12 C5 -0.4(7) . .
C6 C5 C12 C13 0.6(7) . .
C4 C5 C12 C13 -179.2(5) . .
O4B Cr1 O1 Cu1 167.6(6) . .
O2 Cr1 O1 Cu1 37.2(3) . .
O4A Cr1 O1 Cu1 147.4(4) . .
O3 Cr1 O1 Cu1 -105.0(4) . .
O3 Cr1 O1 Cu1 -65.5(4) 2_656 .
O2 Cr1 O4A O4B -115.0(15) . .
O1 Cr1 O4A O4B 129.8(14) . .
O3 Cr1 O4A O4B 14.1(16) . .
O3 Cr1 O4A O4B 2.8(19) 2_656 .
O2 Cr1 O4B O4A 72.3(15) . .
O1 Cr1 O4B O4A -57.2(16) . .
O3 Cr1 O4B O4A -165.8(16) . .
O3 Cr1 O4B O4A -178.0(14) 2_656 .
O4B Cr1 O3 O3 -162.2(11) . 2_656
O2 Cr1 O3 O3 -53.1(11) . 2_656
O1 Cr1 O3 O3 83.3(10) . 2_656
O4A Cr1 O3 O3 -168.0(9) . 2_656
O4B Cr1 O3 Cr1 -162.2(11) . 2_656
O2 Cr1 O3 Cr1 -53.1(11) . 2_656
O1 Cr1 O3 Cr1 83.3(10) . 2_656
O4A Cr1 O3 Cr1 -168.0(9) . 2_656
O3 Cr1 O3 Cr1 -0.0020(10) 2_656 2_656
