#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:15:08 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/59/7235964.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_7235964
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 H16 Co2 N4 O11'
_chemical_formula_weight         474.12
_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
;
2015-06-29 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.698(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1792(15)
_cell_length_b                   6.7279(9)
_cell_length_c                   12.8158(18)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.21
_cell_volume                     815.5(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14710
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  0.8499
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2013
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0345
_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)+(0.0569P)²+1.5322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                1844
_reflns_number_total             2013
_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               7235964
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
Co1 Co 0.13120(5) 0.2500 0.26600(4) 0.01766(15) Uani 1 2 d S
Co2 Co 0.0000 0.5000 0.0000 0.01988(15) Uani 1 2 d S
C1 C 0.3937(4) 0.2500 0.3416(3) 0.0210(7) Uani 1 2 d S
C2 C 0.5521(4) 0.2500 0.3915(3) 0.0217(7) Uani 1 2 d S
C3 C 0.6302(4) 0.2500 0.3228(3) 0.0263(8) Uani 1 2 d S
H3A H 0.5842 0.2500 0.2452 0.032 Uiso 1 2 calc SR
C4 C 0.7773(4) 0.2500 0.3700(3) 0.0270(8) Uani 1 2 d S
C5 C 0.8457(4) 0.2500 0.4864(3) 0.0238(7) Uani 1 2 d S
H5A H 0.9439 0.2500 0.5181 0.029 Uiso 1 2 calc SR
C6 C 0.7676(4) 0.2500 0.5554(3) 0.0191(7) Uani 1 2 d S
C7 C 0.6207(4) 0.2500 0.5080(3) 0.0209(7) Uani 1 2 d S
H7A H 0.5683 0.2500 0.5540 0.025 Uiso 1 2 calc SR
C8 C 0.8630(4) 0.2500 0.2953(3) 0.0341(9) Uani 1 2 d S
C9 C 0.8396(3) 0.2500 0.6793(3) 0.0177(6) Uani 1 2 d S
N1 N 0.8751(2) 0.4142(3) 0.74262(16) 0.0213(5) Uani 1 1 d .
N2 N 0.9349(2) 0.3459(3) 0.84777(17) 0.0245(4) Uani 1 1 d .
O1 O 0.3306(3) 0.2500 0.2363(2) 0.0314(6) Uani 1 2 d S
O2 O 0.3246(3) 0.2500 0.4046(2) 0.0284(6) Uani 1 2 d S
O3 O 0.8008(4) 0.2500 0.1924(3) 0.090(2) Uani 1 2 d S
O4 O 0.9940(3) 0.2500 0.3440(2) 0.0300(6) Uani 1 2 d S
O5 O 0.0052(3) 0.2500 0.09537(19) 0.0188(5) Uani 1 2 d S
H5B H -0.061(5) 0.2500 0.108(4) 0.028 Uiso 1 2 d S
O6 O 0.2187(3) 0.4655(5) 0.0253(2) 0.0537(7) Uani 1 1 d D
H6A H 0.2550 0.5753 0.0288 0.080 Uiso 1 1 calc RD
H6B H 0.2830 0.3767 0.0339 0.080 Uiso 1 1 d RD
O7 O 1.7064(14) 0.7500 -0.6274(10) 0.187(5) Uani 1 2 d SD
O8 O 1.729(2) 0.7500 -0.8280(16) 0.368(13) Uani 1 2 d SD
O9 O 1.444(2) 0.7500 -0.7925(18) 0.331(11) Uani 1 2 d S
O10 O 1.4460(15) 0.7500 -1.0222(13) 0.46(2) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 Co1 O5 104.63(11) 1_455 .
O4 Co1 O2 100.74(11) 1_455 .
O5 Co1 O2 154.63(10) . .
O4 Co1 O1 161.50(11) 1_455 .
O5 Co1 O1 93.87(10) . .
O2 Co1 O1 60.76(10) . .
O4 Co1 N1 90.68(5) 1_455 2_646
O5 Co1 N1 87.33(5) . 2_646
O2 Co1 N1 92.41(5) . 2_646
O1 Co1 N1 90.17(6) . 2_646
O4 Co1 N1 90.68(5) 1_455 3_666
O5 Co1 N1 87.33(5) . 3_666
O2 Co1 N1 92.41(5) . 3_666
O1 Co1 N1 90.17(6) . 3_666
N1 Co1 N1 174.66(10) 2_646 3_666
O4 Co1 C1 131.00(12) 1_455 .
O5 Co1 C1 124.37(11) . .
O2 Co1 C1 30.26(11) . .
O1 Co1 C1 30.50(11) . .
N1 Co1 C1 91.50(5) 2_646 .
N1 Co1 C1 91.50(5) 3_666 .
O5 Co2 O5 180.00(11) 3_565 .
O5 Co2 N2 94.48(8) 3_565 3_666
O5 Co2 N2 85.52(8) . 3_666
O5 Co2 N2 85.52(8) 3_565 1_454
O5 Co2 N2 94.48(8) . 1_454
N2 Co2 N2 180.0 3_666 1_454
O5 Co2 O6 88.63(10) 3_565 .
O5 Co2 O6 91.37(10) . .
N2 Co2 O6 87.66(10) 3_666 .
N2 Co2 O6 92.34(10) 1_454 .
O5 Co2 O6 91.37(10) 3_565 3_565
O5 Co2 O6 88.63(10) . 3_565
N2 Co2 O6 92.34(10) 3_666 3_565
N2 Co2 O6 87.66(10) 1_454 3_565
O6 Co2 O6 180.00(15) . 3_565
O2 C1 O1 120.3(3) . .
O2 C1 C2 119.8(3) . .
O1 C1 C2 119.9(3) . .
O2 C1 Co1 58.08(18) . .
O1 C1 Co1 62.20(18) . .
C2 C1 Co1 177.9(3) . .
C3 C2 C7 120.1(3) . .
C3 C2 C1 120.5(3) . .
C7 C2 C1 119.5(3) . .
C2 C3 C4 120.1(3) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C5 C4 C3 119.7(3) . .
C5 C4 C8 120.0(3) . .
C3 C4 C8 120.3(3) . .
C4 C5 C6 120.3(3) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C7 C6 C5 119.9(3) . .
C7 C6 C9 119.6(3) . .
C5 C6 C9 120.5(3) . .
C6 C7 C2 120.0(3) . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O3 C8 O4 124.6(4) . .
O3 C8 C4 119.2(4) . .
O4 C8 C4 116.3(3) . .
N1 C9 N1 111.1(3) . 4_565
N1 C9 C6 124.42(14) . .
N1 C9 C6 124.42(14) 4_565 .
N2 N1 C9 104.3(2) . .
N2 N1 Co1 112.72(15) . 3_666
C9 N1 Co1 142.93(17) . 3_666
N2 N2 N1 110.08(13) 4_565 .
N2 N2 Co2 119.76(6) 4_565 1_656
N1 N2 Co2 129.73(17) . 1_656
C1 O1 Co1 87.3(2) . .
C1 O2 Co1 91.7(2) . .
C8 O4 Co1 124.5(3) . 1_655
Co2 O5 Co2 108.83(11) 2_545 .
Co2 O5 Co1 119.41(7) 2_545 .
Co2 O5 Co1 119.41(7) . .
Co2 O5 H5B 107(2) 2_545 .
Co2 O5 H5B 107(2) . .
Co1 O5 H5B 92(4) . .
Co2 O6 H6A 109.5 . .
Co2 O6 H6B 142.4 . .
H6A O6 H6B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 1.996(3) 1_455
Co1 O5 2.086(2) .
Co1 O2 2.109(3) .
Co1 O1 2.199(3) .
Co1 N1 2.262(2) 2_646
Co1 N1 2.262(2) 3_666
Co1 C1 2.483(3) .
Co2 O5 2.0682(14) 3_565
Co2 O5 2.0682(14) .
Co2 N2 2.089(2) 3_666
Co2 N2 2.089(2) 1_454
Co2 O6 2.140(2) .
Co2 O6 2.140(2) 3_565
C1 O2 1.252(4) .
C1 O1 1.262(4) .
C1 C2 1.498(5) .
C2 C3 1.387(5) .
C2 C7 1.395(5) .
C3 C4 1.393(5) .
C3 H3A 0.9300 .
C4 C5 1.394(5) .
C4 C8 1.514(5) .
C5 C6 1.390(5) .
C5 H5A 0.9300 .
C6 C7 1.390(5) .
C6 C9 1.483(4) .
C7 H7A 0.9300 .
C8 O3 1.234(5) .
C8 O4 1.246(5) .
C9 N1 1.339(3) .
C9 N1 1.339(3) 4_565
N1 N2 1.338(3) .
N1 Co1 2.262(2) 3_666
N2 N2 1.290(5) 4_565
N2 Co2 2.089(2) 1_656
O4 Co1 1.996(3) 1_655
O5 Co2 2.0682(14) 2_545
O5 H5B 0.74(5) .
O6 H6A 0.8200 .
O6 H6B 0.8629 .
