#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:09:24 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/49/7044971.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_7044971
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 Mn N8 O4'
_chemical_formula_weight         467.36
_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                 94.293(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2654(6)
_cell_length_b                   14.0021(5)
_cell_length_c                   8.1204(3)
_cell_measurement_reflns_used    2240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3945
_cell_measurement_theta_min      2.9095
_cell_volume                     1957.61(12)
_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 0.991
_diffrn_measured_fraction_theta_max 0.985
_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  0.0531
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8457
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.366
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.8922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²+2.1032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1760
_reflns_number_total             2399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03886k2.cif
_cod_data_source_block           complex1
_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               7044971
_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   0.892
_shelx_estimated_absorpt_t_max   0.984
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
Mn1 Mn 0.500000 1.000000 0.000000 0.01329(16) Uani 1 2 d S . P
C1 C 0.67033(15) 0.90212(18) 0.0398(3) 0.0150(5) Uani 1 1 d . . .
C2 C 0.73193(14) 0.86875(18) 0.1513(3) 0.0148(6) Uani 1 1 d . . .
H2 H 0.723413 0.860916 0.264752 0.018 Uiso 1 1 calc R U .
C3 C 0.80289(14) 0.84790(18) 0.0979(3) 0.0156(6) Uani 1 1 d . . .
H3 H 0.842868 0.825054 0.174615 0.019 Uiso 1 1 calc R U .
C4 C 0.76056(15) 0.89200(18) -0.1733(3) 0.0169(6) Uani 1 1 d . . .
H4 H 0.771322 0.899846 -0.285537 0.020 Uiso 1 1 calc R U .
C5 C 0.68864(14) 0.91387(18) -0.1272(3) 0.0160(6) Uani 1 1 d . . .
H5 H 0.650213 0.937208 -0.207013 0.019 Uiso 1 1 calc R U .
C6 C 0.89760(14) 0.84420(19) -0.1116(3) 0.0176(6) Uani 1 1 d . . .
H6A H 0.896801 0.839293 -0.233384 0.021 Uiso 1 1 calc R U .
H6B H 0.918296 0.783506 -0.063804 0.021 Uiso 1 1 calc R U .
C7 C 0.94997(14) 0.92570(18) -0.0524(3) 0.0153(6) Uani 1 1 d . . .
C8 C 0.92410(15) 1.01975(18) -0.0553(3) 0.0177(6) Uani 1 1 d . . .
H8 H 0.871875 1.033647 -0.092822 0.021 Uiso 1 1 calc R U .
C9 C 0.97374(15) 1.09331(19) -0.0040(3) 0.0158(6) Uani 1 1 d . . .
H9 H 0.955444 1.157315 -0.007462 0.019 Uiso 1 1 calc R U .
N1 N 0.81761(11) 0.85915(15) -0.0629(3) 0.0142(5) Uani 1 1 d . . .
N2 N 0.500000 1.0649(2) 0.250000 0.0142(7) Uani 1 2 d S T P
N3 N 0.500000 1.1513(3) 0.250000 0.0242(8) Uani 1 2 d S T P
N4 N 0.500000 1.2332(3) 0.250000 0.0532(13) Uani 1 2 d S T P
O1 O 0.60270(9) 0.91975(12) 0.0896(2) 0.0175(4) Uani 1 1 d . . .
O2 O 0.43071(12) 0.88347(15) 0.0925(3) 0.0220(5) Uani 1 1 d . . .
N5 N 0.250000 0.750000 0.000000 0.0177(7) Uani 1 2 d S . P
N6 N 0.31780(13) 0.74086(17) -0.0069(3) 0.0221(5) Uani 1 1 d . . .
H10 H 0.5790(18) 0.889(2) 0.310(4) 0.036(10) Uiso 1 1 d . . .
H11 H 0.3991(19) 0.843(2) 0.050(4) 0.038(10) Uiso 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'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O1 180.00(9) 5_675 .
O1 Mn1 O2 92.70(7) 5_675 .
O1 Mn1 O2 87.30(7) . .
O1 Mn1 O2 87.30(7) 5_675 5_675
O1 Mn1 O2 92.70(7) . 5_675
O2 Mn1 O2 180.0 . 5_675
O1 Mn1 N2 87.78(6) 5_675 5_675
O1 Mn1 N2 92.22(6) . 5_675
O2 Mn1 N2 92.65(8) . 5_675
O2 Mn1 N2 87.36(8) 5_675 5_675
O1 Mn1 N2 92.22(6) 5_675 .
O1 Mn1 N2 87.78(6) . .
O2 Mn1 N2 87.36(8) . .
O2 Mn1 N2 92.64(8) 5_675 .
N2 Mn1 N2 180.0 5_675 .
O1 C1 C5 123.2(2) . .
O1 C1 C2 121.0(2) . .
C5 C1 C2 115.8(2) . .
C3 C2 C1 121.0(2) . .
N1 C3 C2 121.3(2) . .
C5 C4 N1 121.7(2) . .
C4 C5 C1 120.6(2) . .
N1 C6 C7 110.9(2) . .
C9 C7 C8 118.9(2) 5_775 .
C9 C7 C6 119.4(2) 5_775 .
C8 C7 C6 121.7(2) . .
C9 C8 C7 120.6(2) . .
C8 C9 C7 120.5(2) . 5_775
C3 N1 C4 119.6(2) . .
C3 N1 C6 119.1(2) . .
C4 N1 C6 121.0(2) . .
N3 N2 Mn1 114.10(7) . .
N3 N2 Mn1 114.10(7) . 2_655
Mn1 N2 Mn1 131.80(14) . 2_655
N4 N3 N2 180.0 . .
C1 O1 Mn1 136.76(16) . .
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
Mn1 O1 2.1779(17) 5_675
Mn1 O1 2.1779(17) .
Mn1 O2 2.189(2) .
Mn1 O2 2.189(2) 5_675
Mn1 N2 2.2240(12) 5_675
Mn1 N2 2.2240(12) .
C1 O1 1.288(3) .
C1 C5 1.425(3) .
C1 C2 1.423(3) .
C2 C3 1.361(3) .
C3 N1 1.358(3) .
C4 C5 1.358(3) .
C4 N1 1.361(3) .
C6 N1 1.480(3) .
C6 C7 1.512(3) .
C7 C9 1.388(4) 5_775
C7 C8 1.390(4) .
C8 C9 1.384(4) .
N2 N3 1.210(4) .
N3 N4 1.147(5) .
N5 N6 1.183(2) .
N5 N6 1.183(2) 7_565
