#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:15:08 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/59/7235965.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_7235965
loop_
_publ_author_name
'Zhang, Xiu-Mei'
'Li, Peng'
'Gao, Wei'
'Liu, Jie-Ping'
_publ_section_title
;
 Spin-canting magnetization in 3D metal organic frameworks based on
 strip-shaped Δ-chains
;
_journal_issue                   94
_journal_name_full               'RSC Advances'
_journal_page_first              76752
_journal_paper_doi               10.1039/C5RA15937G
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C9 H14 Cu2 N4 O10'
_chemical_formula_weight         465.32
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-09 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.412(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0150(9)
_cell_length_b                   6.6124(5)
_cell_length_c                   12.4721(11)
_cell_measurement_reflns_used    275
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      62.2200
_cell_measurement_theta_min      3.7450
_cell_volume                     778.99(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.1536
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2553
_diffrn_reflns_theta_full        66.03
_diffrn_reflns_theta_max         66.03
_diffrn_reflns_theta_min         3.76
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    3.977
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_correction_T_min  0.3719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1449
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.1050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1122P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2989
_reflns_number_gt                662
_reflns_number_total             1449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra15937g2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7235965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.1358(2) 0.7500 0.7673(2) 0.0543(9) Uani 1 2 d S . .
Cu2 Cu 0.0000 1.0000 0.5000 0.0569(9) Uani 1 2 d S . .
C1 C 0.3914(19) 0.7500 0.8547(16) 0.064(6) Uani 1 2 d S . .
C2 C 0.5507(16) 0.7500 0.8998(14) 0.048(4) Uani 1 2 d S . .
C3 C 0.6294(17) 0.7500 0.8292(14) 0.059(5) Uani 1 2 d S . .
H3A H 0.5816 0.7500 0.7512 0.071 Uiso 1 2 calc SR . .
C4 C 0.7779(16) 0.7500 0.8667(16) 0.059(5) Uani 1 2 d S . .
C5 C 0.8467(16) 0.7500 0.9848(13) 0.050(5) Uani 1 2 d S . .
H5A H 0.9451 0.7500 1.0137 0.060 Uiso 1 2 calc SR . .
C6 C 0.7691(17) 0.7500 1.0591(16) 0.059(5) Uani 1 2 d S . .
C7 C 0.6267(16) 0.7500 1.0170(14) 0.046(4) Uani 1 2 d S . .
H7A H 0.5764 0.7500 1.0677 0.055 Uiso 1 2 calc SR . .
C8 C 0.8621(19) 0.7500 0.7902(16) 0.066(6) Uani 1 2 d S . .
C9 C 0.8388(14) 0.7500 1.1872(17) 0.052(5) Uani 1 2 d SU . .
N1 N 0.8751(10) 0.918(2) 1.2484(8) 0.056(3) Uani 1 1 d . . .
N2 N 0.9305(9) 0.8489(16) 1.3544(8) 0.050(3) Uani 1 1 d . . .
O1 O 0.3266(12) 0.7500 0.9252(11) 0.070(4) Uani 1 2 d S . .
O2 O 0.3265(12) 0.7500 0.7484(10) 0.061(4) Uani 1 2 d S . .
O3 O 0.7999(13) 0.7500 0.6837(12) 0.093(6) Uani 1 2 d S . .
O4 O 0.9964(12) 0.7500 0.8368(10) 0.064(4) Uani 1 2 d S . .
O5 O 0.0050(11) 0.7500 0.5835(10) 0.056(3) Uani 1 2 d S . .
H5B H -0.0779 0.7500 0.5879 0.084 Uiso 1 2 d SR . .
O7 O 0.581(3) 0.7500 0.338(3) 0.226(14) Uani 1 2 d S . .
O8 O 1.267(4) 0.7500 0.128(2) 0.212(15) Uani 1 2 d SD . .
O9 O 1.296(5) 0.7500 0.356(3) 0.35(3) Uani 1 2 d SD . .
O6 O -0.2543(14) 1.044(3) 0.4818(13) 0.140(6) Uani 1 1 d . . .
H6A H -0.2759 1.0539 0.4101 0.209 Uiso 1 1 d R . .
H6B H -0.2803 1.1418 0.5143 0.209 Uiso 0.50 1 d PR A 1
H6C H -0.2462 1.1629 0.5089 0.209 Uiso 0.50 1 d PR B 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Cu1 O2 160.5(5) 1_455 .
O4 Cu1 N1 91.1(3) 1_455 2_647
O2 Cu1 N1 90.6(2) . 2_647
O4 Cu1 N1 91.1(3) 1_455 3_677
O2 Cu1 N1 90.6(2) . 3_677
N1 Cu1 N1 170.1(5) 2_647 3_677
O4 Cu1 O5 101.7(5) 1_455 .
O2 Cu1 O5 97.8(4) . .
N1 Cu1 O5 85.1(3) 2_647 .
N1 Cu1 O5 85.1(3) 3_677 .
O4 Cu1 O1 98.2(5) 1_455 .
O2 Cu1 O1 62.3(5) . .
N1 Cu1 O1 94.6(2) 2_647 .
N1 Cu1 O1 94.6(2) 3_677 .
O5 Cu1 O1 160.1(5) . .
O4 Cu1 C1 129.0(6) 1_455 .
O2 Cu1 C1 31.5(5) . .
N1 Cu1 C1 93.1(2) 2_647 .
N1 Cu1 C1 93.1(2) 3_677 .
O5 Cu1 C1 129.3(6) . .
O1 Cu1 C1 30.8(5) . .
O5 Cu2 O5 180.000(2) 3_576 .
O5 Cu2 N2 89.9(4) 3_576 1_454
O5 Cu2 N2 90.1(4) . 1_454
O5 Cu2 N2 90.1(4) 3_576 3_677
O5 Cu2 N2 89.9(4) . 3_677
N2 Cu2 N2 180.000(2) 1_454 3_677
O1 C1 O2 121.9(16) . .
O1 C1 C2 118.0(16) . .
O2 C1 C2 120.1(17) . .
O1 C1 Cu1 66.5(9) . .
O2 C1 Cu1 55.4(9) . .
C2 C1 Cu1 175.6(14) . .
C3 C2 C7 116.3(14) . .
C3 C2 C1 121.8(15) . .
C7 C2 C1 121.9(15) . .
C2 C3 C4 124.1(16) . .
C2 C3 H3A 118.0 . .
C4 C3 H3A 118.0 . .
C3 C4 C5 116.5(16) . .
C3 C4 C8 123.9(17) . .
C5 C4 C8 119.6(15) . .
C6 C5 C4 120.6(15) . .
C6 C5 H5A 119.7 . .
C4 C5 H5A 119.7 . .
C7 C6 C5 119.6(16) . .
C7 C6 C9 117.9(16) . .
C5 C6 C9 122.5(14) . .
C6 C7 C2 122.8(16) . .
C6 C7 H7A 118.6 . .
C2 C7 H7A 118.6 . .
O3 C8 O4 123.7(19) . .
O3 C8 C4 119.6(16) . .
O4 C8 C4 116.8(17) . .
N1 C9 N1 113.3(17) . 4_575
N1 C9 C6 123.3(9) . .
N1 C9 C6 123.3(9) 4_575 .
C9 N1 N2 103.4(13) . .
C9 N1 Cu1 141.8(9) . 3_677
N2 N1 Cu1 114.8(8) . 3_677
N2 N2 N1 109.9(7) 4_575 .
N2 N2 Cu2 120.2(3) 4_575 1_656
N1 N2 Cu2 129.8(9) . 1_656
C1 O1 Cu1 82.7(10) . .
C1 O2 Cu1 93.1(11) . .
C8 O4 Cu1 128.7(13) . 1_655
Cu2 O5 Cu2 116.4(6) 2_546 .
Cu2 O5 Cu1 116.9(3) 2_546 .
Cu2 O5 Cu1 116.9(3) . .
Cu2 O5 H5B 100.5 2_546 .
Cu2 O5 H5B 100.5 . .
Cu1 O5 H5B 100.7 . .
H6A O6 H6B 115.5 . .
H6A O6 H6C 107.6 . .
H6B O6 H6C 26.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.872(13) 1_455
Cu1 O2 2.001(12) .
Cu1 N1 2.206(13) 2_647
Cu1 N1 2.206(13) 3_677
Cu1 O5 2.231(12) .
Cu1 O1 2.242(12) .
Cu1 C1 2.426(18) .
Cu2 O5 1.945(7) 3_576
Cu2 O5 1.945(7) .
Cu2 N2 1.985(9) 1_454
Cu2 N2 1.985(9) 3_677
C1 O1 1.25(2) .
C1 O2 1.27(2) .
C1 C2 1.51(2) .
C2 C3 1.36(2) .
C2 C7 1.41(2) .
C3 C4 1.40(2) .
C3 H3A 0.9300 .
C4 C5 1.40(2) .
C4 C8 1.47(3) .
C5 C6 1.39(2) .
C5 H5A 0.9300 .
C6 C7 1.35(2) .
C6 C9 1.52(2) .
C7 H7A 0.9300 .
C8 O3 1.27(2) .
C8 O4 1.28(2) .
C9 N1 1.326(15) .
C9 N1 1.326(14) 4_575
N1 N2 1.331(12) .
N1 Cu1 2.206(13) 3_677
N2 N2 1.31(2) 4_575
N2 Cu2 1.985(9) 1_656
O4 Cu1 1.872(13) 1_655
O5 Cu2 1.945(7) 2_546
O5 H5B 0.8499 .
O6 H6A 0.8500 .
O6 H6B 0.8501 .
O6 H6C 0.8500 .
