#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:09:24 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/49/7044972.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_7044972
loop_
_publ_author_name
'Lim, Kwang Soo'
'Song, Jeong Hwa'
'Kang, Dong Won'
'Kang, Minjung'
'Eom, Sunhwi'
'Koh, Eui Kwan'
'Hong, Chang Seop'
_publ_section_title
;
 Reversible crystal-to-amorphous structural transformations and magnetic
 variations in single end-on azide-bridged MII (M = Mn, Ni)
 coordination polymers.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              845
_journal_page_last               851
_journal_paper_doi               10.1039/c7dt03886k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C18 H20 N8 Ni O4'
_chemical_formula_weight         471.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-28 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.031(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0182(4)
_cell_length_b                   14.1255(3)
_cell_length_c                   7.8942(2)
_cell_measurement_reflns_used    3201
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.241
_cell_measurement_theta_min      3.1265
_cell_volume                     1893.00(8)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8188
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         1.876
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²+0.1088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1956
_reflns_number_total             2350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03886k2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7044971--7044972.cif.
;
_cod_database_code               7044972
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.938
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.500000 1.000000 0.000000 0.01162(14) Uani 1 2 d S . P
C1 C 0.66603(12) 0.90432(14) 0.0350(2) 0.0139(4) Uani 1 1 d . . .
C2 C 0.72742(12) 0.86753(14) 0.1492(2) 0.0162(4) Uani 1 1 d . . .
H2 H 0.717540 0.857700 0.264849 0.019 Uiso 1 1 calc R U .
C3 C 0.79956(12) 0.84631(14) 0.0963(2) 0.0147(4) Uani 1 1 d . . .
H3 H 0.839030 0.821719 0.175346 0.018 Uiso 1 1 calc R U .
C4 C 0.75979(12) 0.89513(14) -0.1813(2) 0.0153(4) Uani 1 1 d . . .
H4 H 0.771866 0.904309 -0.295832 0.018 Uiso 1 1 calc R U .
C5 C 0.68654(12) 0.91778(15) -0.1351(2) 0.0160(4) Uani 1 1 d . . .
H5 H 0.648684 0.942852 -0.217326 0.019 Uiso 1 1 calc R U .
C6 C 0.89744(11) 0.84429(15) -0.1154(3) 0.0162(4) Uani 1 1 d . . .
H6A H 0.897608 0.838594 -0.240336 0.019 Uiso 1 1 calc R U .
H6B H 0.918071 0.784453 -0.064327 0.019 Uiso 1 1 calc R U .
C7 C 0.95004(12) 0.92560(14) -0.0547(2) 0.0145(4) Uani 1 1 d . . .
C8 C 0.92443(13) 1.01895(15) -0.0680(3) 0.0165(4) Uani 1 1 d . . .
H8 H 0.872586 1.032337 -0.114291 0.020 Uiso 1 1 calc R U .
C9 C 0.97400(13) 1.09286(15) -0.0140(3) 0.0164(4) Uani 1 1 d . . .
H9 H 0.955883 1.156355 -0.024176 0.020 Uiso 1 1 calc R U .
N1 N 0.81627(9) 0.85965(12) -0.0678(2) 0.0137(4) Uani 1 1 d . . .
N2 N 0.500000 1.05666(16) 0.250000 0.0115(5) Uani 1 2 d S T P
N3 N 0.500000 1.14257(19) 0.250000 0.0197(5) Uani 1 2 d S T P
N4 N 0.500000 1.2229(2) 0.250000 0.0414(9) Uani 1 2 d S T P
O1 O 0.59787(8) 0.92253(10) 0.08722(17) 0.0156(3) Uani 1 1 d . . .
O2 O 0.43401(9) 0.88965(12) 0.0857(2) 0.0204(4) Uani 1 1 d . . .
H10 H 0.4055(16) 0.850(2) 0.046(3) 0.032(8) Uiso 1 1 d . . .
H11 H 0.4254(15) 0.8987(18) 0.193(4) 0.030(7) Uiso 1 1 d . . .
N5 N 0.250000 0.750000 0.000000 0.0184(5) Uani 1 2 d S . P
N6 N 0.31905(11) 0.74536(14) -0.0112(2) 0.0213(4) Uani 1 1 d . . .
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'
Ni Ni 0.3393 1.1124 '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
O2 Ni1 O2 180.0 5_675 .
O2 Ni1 O1 93.71(6) 5_675 .
O2 Ni1 O1 86.29(6) . .
O2 Ni1 O1 86.29(6) 5_675 5_675
O2 Ni1 O1 93.71(6) . 5_675
O1 Ni1 O1 180.0 . 5_675
O2 Ni1 N2 86.83(6) 5_675 5_675
O2 Ni1 N2 93.17(6) . 5_675
O1 Ni1 N2 93.28(5) . 5_675
O1 Ni1 N2 86.72(5) 5_675 5_675
O2 Ni1 N2 93.17(6) 5_675 .
O2 Ni1 N2 86.83(6) . .
O1 Ni1 N2 86.72(5) . .
O1 Ni1 N2 93.28(5) 5_675 .
N2 Ni1 N2 180.0 5_675 .
O1 C1 C5 124.25(18) . .
O1 C1 C2 120.48(17) . .
C5 C1 C2 115.27(18) . .
C3 C2 C1 121.53(18) . .
C2 C3 N1 121.14(18) . .
C5 C4 N1 121.83(18) . .
C4 C5 C1 120.72(19) . .
N1 C6 C7 110.62(16) . .
C8 C7 C9 119.02(17) . 5_775
C8 C7 C6 121.37(19) . .
C9 C7 C6 119.61(18) 5_775 .
C9 C8 C7 120.6(2) . .
C8 C9 C7 120.40(19) . 5_775
C3 N1 C4 119.51(17) . .
C3 N1 C6 119.03(16) . .
C4 N1 C6 121.18(17) . .
N3 N2 Ni1 112.08(6) . .
N3 N2 Ni1 112.08(6) . 2_655
Ni1 N2 Ni1 135.85(11) . 2_655
N4 N3 N2 180.0 . .
C1 O1 Ni1 136.31(12) . .
N6 N5 N6 180.0 . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.0628(16) 5_675
Ni1 O2 2.0628(16) .
Ni1 O1 2.0699(13) .
Ni1 O1 2.0699(13) 5_675
Ni1 N2 2.1297(8) 5_675
Ni1 N2 2.1297(8) .
C1 O1 1.284(2) .
C1 C5 1.424(3) .
C1 C2 1.429(3) .
C2 C3 1.358(3) .
C3 N1 1.359(2) .
C4 C5 1.361(3) .
C4 N1 1.362(2) .
C6 N1 1.473(2) .
C6 C7 1.513(3) .
C7 C8 1.390(3) .
C7 C9 1.391(3) 5_775
C8 C9 1.390(3) .
N2 N3 1.213(3) .
N3 N4 1.135(4) .
N5 N6 1.1865(18) .
N5 N6 1.1865(18) 7_565
