#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:56:10 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126342.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_7126342
loop_
_publ_author_name
'Fukatsu, Arisa'
'Morimoto, Yuma'
'Sugimoto, Hideki'
'Itoh, Shinobu'
_publ_section_title
;
 Modelling a 'histidine brace' motif in mononuclear copper monooxygenases.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5123
_journal_page_last               5126
_journal_paper_doi               10.1039/d0cc01392g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C19 H17 Cu F6 N5 O4'
_chemical_formula_sum            'C19 H17 Cu F6 N5 O4'
_chemical_formula_weight         556.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-22 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.714(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8947(6)
_cell_length_b                   17.8622(8)
_cell_length_c                   11.5657(6)
_cell_measurement_reflns_used    16523
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.17
_cell_volume                     2155.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      103
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20595
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.163
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0429P)²+1.1530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3989
_reflns_number_total             4924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01392g2.cif
_cod_data_source_block           shelx_trans
_cod_depositor_comments          'Adding full bibliography for 7126342.cif.'
_cod_database_code               7126342
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F00T) \\sim Ueq, Uanis(F00S) \\sim Ueq, Uanis(F00Z) \\sim Ueq,
Uanis(F00Y) \\sim Ueq, Uanis(F00F) \\sim Ueq, Uanis(F00E) \\sim Ueq: with sigma
of 0.008 and sigma for terminal atoms of 0.016
3. Others
 Sof(F00T)=Sof(F00F)=Sof(F00Z)=1-FVAR(1)
 Sof(F00E)=Sof(F00S)=Sof(F00Y)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N00C(H00C)
4.b Secondary CH2 refined with riding coordinates:
 C00P(H00a,H00d), C00Q(H00e,H00f), C00T(H00g,H00h)
4.c Aromatic/amide H refined with riding coordinates:
 N00B(H00B), N9(H9), C00L(H00L), C00M(H00M), C00N(H00N), C00R(H00R),
 C00U(H00U), C00V(H00V), C00X(H00X), C00Z(H00Z)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.60873(2) 0.30938(2) 0.55939(2) 0.02145(8) Uani 1 1 d . . . . .
O002 O 0.65186(15) 0.38969(8) 0.71841(14) 0.0283(3) Uani 1 1 d . . . . .
F003 F 0.69872(16) 0.49396(8) 0.88738(16) 0.0512(4) Uani 1 1 d . . . . .
O004 O 0.71962(15) 0.37540(8) 0.48720(16) 0.0326(4) Uani 1 1 d . . . . .
O005 O 0.72412(17) 0.29888(9) 0.33365(17) 0.0410(4) Uani 1 1 d . . . . .
F006 F 0.49943(17) 0.47684(9) 0.8554(2) 0.0673(6) Uani 1 1 d . . . . .
N007 N 0.45674(17) 0.36829(9) 0.47450(16) 0.0241(4) Uani 1 1 d . . . . .
N008 N 0.76715(17) 0.25125(9) 0.62736(16) 0.0241(4) Uani 1 1 d . . . . .
F009 F 0.6334(2) 0.42295(9) 1.00568(16) 0.0680(6) Uani 1 1 d . . . . .
O00A O 0.5726(2) 0.31577(9) 0.83678(17) 0.0431(4) Uani 1 1 d . . . . .
N00B N 0.34541(18) 0.46508(10) 0.38576(18) 0.0295(4) Uani 1 1 d . . . . .
H00B H 0.325458 0.505699 0.344721 0.035 Uiso 1 1 calc R . . . .
N00C N 0.50130(17) 0.22799(9) 0.61079(17) 0.0248(4) Uani 1 1 d . . . . .
H00C H 0.508131 0.239883 0.695127 0.030 Uiso 1 1 calc R . . . .
N9 N 0.97159(19) 0.22959(11) 0.70721(18) 0.0329(4) Uani 1 1 d . . . . .
H9 H 1.049201 0.234653 0.752001 0.039 Uiso 1 1 calc R . . . .
F00E F 0.9002(6) 0.4546(2) 0.4235(5) 0.0689(16) Uani 0.708(6) 1 d . U P A 1
C00F C 0.7646(2) 0.34842(11) 0.4079(2) 0.0264(5) Uani 1 1 d . . . . .
C00G C 0.3369(2) 0.36551(12) 0.4935(2) 0.0271(5) Uani 1 1 d . . . . .
C00H C 0.7995(2) 0.18699(11) 0.5748(2) 0.0265(4) Uani 1 1 d . . . . .
C00I C 0.7043(2) 0.14461(11) 0.4840(2) 0.0279(5) Uani 1 1 d . . . . .
C00J C 0.6130(2) 0.37479(11) 0.8073(2) 0.0279(5) Uani 1 1 d . . . . .
C00K C 0.5860(2) 0.12636(11) 0.5020(2) 0.0296(5) Uani 1 1 d . . . . .
C00L C 0.8735(2) 0.27481(12) 0.7057(2) 0.0285(5) Uani 1 1 d . . . . .
H00L H 0.879405 0.317251 0.753622 0.034 Uiso 1 1 calc R . . . .
C00M C 0.4572(2) 0.42911(11) 0.4088(2) 0.0278(5) Uani 1 1 d . . . . .
H00M H 0.526059 0.444582 0.382406 0.033 Uiso 1 1 calc R . . . .
C00N C 0.2678(2) 0.42585(12) 0.4391(2) 0.0311(5) Uani 1 1 d . . . . .
H00N H 0.184568 0.438084 0.438147 0.037 Uiso 1 1 calc R . . . .
C00O C 0.6125(2) 0.44214(13) 0.8908(2) 0.0361(6) Uani 1 1 d . . . . .
C00P C 0.5544(2) 0.15000(11) 0.6153(2) 0.0288(5) Uani 1 1 d . . . . .
H00A H 0.492408 0.115149 0.630338 0.035 Uiso 1 1 calc R . . . .
H00D H 0.631467 0.146654 0.682781 0.035 Uiso 1 1 calc R . . . .
C00Q C 0.3614(2) 0.22875(12) 0.5494(2) 0.0318(5) Uani 1 1 d . . . . .
H00E H 0.320541 0.189132 0.582242 0.038 Uiso 1 1 calc R . . . .
H00F H 0.346897 0.218911 0.464014 0.038 Uiso 1 1 calc R . . . .
C00R C 0.5014(3) 0.08141(12) 0.4164(2) 0.0386(6) Uani 1 1 d . . . . .
H00R H 0.423096 0.067956 0.427498 0.046 Uiso 1 1 calc R . . . .
F00S F 0.9386(4) 0.3675(3) 0.3223(3) 0.0796(17) Uani 0.708(6) 1 d . U P A 1
C00T C 0.3009(2) 0.30337(13) 0.5649(2) 0.0341(5) Uani 1 1 d . . . . .
H00G H 0.208383 0.297872 0.539951 0.041 Uiso 1 1 calc R . . . .
H00H H 0.327143 0.316839 0.649726 0.041 Uiso 1 1 calc R . . . .
C00U C 0.7339(3) 0.11959(13) 0.3804(2) 0.0380(6) Uani 1 1 d . . . . .
H00U H 0.811867 0.132581 0.368259 0.046 Uiso 1 1 calc R . . . .
C00V C 0.9269(2) 0.17396(13) 0.6251(2) 0.0333(5) Uani 1 1 d . . . . .
H00V H 0.974271 0.134690 0.606975 0.040 Uiso 1 1 calc R . . . .
C00W C 0.8956(3) 0.38166(14) 0.4111(3) 0.0401(6) Uani 1 1 d . . . . .
C00X C 0.5333(3) 0.05649(14) 0.3145(3) 0.0476(7) Uani 1 1 d . . . . .
H00X H 0.476178 0.026496 0.258208 0.057 Uiso 1 1 calc R . . . .
F00Y F 0.9854(2) 0.3582(2) 0.5132(3) 0.0764(14) Uani 0.708(6) 1 d . U P A 1
C00Z C 0.6488(3) 0.07605(14) 0.2967(3) 0.0475(7) Uani 1 1 d . . . . .
H00Z H 0.669186 0.059792 0.228072 0.057 Uiso 1 1 calc R . . . .
F00T F 0.8553(12) 0.4153(5) 0.2845(10) 0.110(4) Uani 0.292(6) 1 d . U P A 2
F00F F 0.9284(14) 0.4393(7) 0.4666(13) 0.092(5) Uani 0.292(6) 1 d . U P A 2
F00Z F 0.9719(7) 0.3318(4) 0.3905(11) 0.068(3) Uani 0.292(6) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
O004 Cu01 O002 87.54(6) . . ?
O004 Cu01 N00C 169.54(7) . . ?
N007 Cu01 O002 90.84(7) . . ?
N007 Cu01 O004 89.95(7) . . ?
N007 Cu01 N008 173.42(7) . . ?
N007 Cu01 N00C 93.15(7) . . ?
N008 Cu01 O002 93.22(7) . . ?
N008 Cu01 O004 85.06(7) . . ?
N008 Cu01 N00C 91.04(7) . . ?
N00C Cu01 O002 102.39(6) . . ?
C00J O002 Cu01 119.48(13) . . ?
C00F O004 Cu01 118.76(14) . . ?
C00G N007 Cu01 126.66(14) . . ?
C00M N007 Cu01 125.61(15) . . ?
C00M N007 C00G 106.20(18) . . ?
C00H N008 Cu01 124.22(15) . . ?
C00L N008 Cu01 126.94(14) . . ?
C00L N008 C00H 106.34(18) . . ?
C00M N00B C00N 107.99(18) . . ?
C00P N00C Cu01 114.81(13) . . ?
C00Q N00C Cu01 116.49(13) . . ?
C00Q N00C C00P 110.89(17) . . ?
C00L N9 C00V 107.9(2) . . ?
O004 C00F C00W 112.9(2) . . ?
O005 C00F O004 130.8(2) . . ?
O005 C00F C00W 116.2(2) . . ?
N007 C00G C00T 121.41(19) . . ?
C00N C00G N007 108.59(19) . . ?
C00N C00G C00T 130.0(2) . . ?
N008 C00H C00I 121.75(19) . . ?
C00V C00H N008 108.0(2) . . ?
C00V C00H C00I 130.2(2) . . ?
C00K C00I C00H 120.5(2) . . ?
C00U C00I C00H 119.4(2) . . ?
C00U C00I C00K 120.1(2) . . ?
O002 C00J C00O 114.36(18) . . ?
O00A C00J O002 130.2(2) . . ?
O00A C00J C00O 115.4(2) . . ?
C00I C00K C00P 120.9(2) . . ?
C00R C00K C00I 118.4(2) . . ?
C00R C00K C00P 120.6(2) . . ?
N008 C00L N9 110.9(2) . . ?
N007 C00M N00B 110.83(19) . . ?
C00G C00N N00B 106.38(19) . . ?
F003 C00O F006 105.4(2) . . ?
F003 C00O C00J 113.24(18) . . ?
F006 C00O C00J 109.9(2) . . ?
F009 C00O F003 106.9(2) . . ?
F009 C00O F006 107.8(2) . . ?
F009 C00O C00J 113.2(2) . . ?
N00C C00P C00K 114.26(17) . . ?
N00C C00Q C00T 111.84(19) . . ?
C00X C00R C00K 120.6(3) . . ?
C00G C00T C00Q 113.10(19) . . ?
C00Z C00U C00I 120.6(3) . . ?
C00H C00V N9 106.8(2) . . ?
F00E C00W C00F 113.2(3) . . ?
F00E C00W F00Y 102.5(3) . . ?
F00S C00W F00E 105.9(4) . . ?
F00S C00W C00F 117.4(3) . . ?
F00S C00W F00Y 107.3(3) . . ?
F00Y C00W C00F 109.4(2) . . ?
F00T C00W C00F 96.9(4) . . ?
F00F C00W C00F 118.1(6) . . ?
F00F C00W F00T 97.7(9) . . ?
F00F C00W F00Z 125.4(8) . . ?
F00Z C00W C00F 111.9(4) . . ?
F00Z C00W F00T 96.8(6) . . ?
C00Z C00X C00R 120.4(3) . . ?
C00U C00Z C00X 119.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O002 2.2725(15) . ?
Cu01 O004 2.0316(15) . ?
Cu01 N007 1.9693(18) . ?
Cu01 N008 1.9734(18) . ?
Cu01 N00C 2.0582(17) . ?
O002 C00J 1.248(3) . ?
F003 C00O 1.327(3) . ?
O004 C00F 1.254(3) . ?
O005 C00F 1.224(3) . ?
F006 C00O 1.334(3) . ?
N007 C00G 1.386(3) . ?
N007 C00M 1.326(3) . ?
N008 C00H 1.391(3) . ?
N008 C00L 1.318(3) . ?
F009 C00O 1.327(3) . ?
O00A C00J 1.228(3) . ?
N00B C00M 1.334(3) . ?
N00B C00N 1.373(3) . ?
N00C C00P 1.503(3) . ?
N00C C00Q 1.485(3) . ?
N9 C00L 1.336(3) . ?
N9 C00V 1.364(3) . ?
F00E C00W 1.311(5) . ?
C00F C00W 1.536(3) . ?
C00G C00N 1.361(3) . ?
C00G C00T 1.501(3) . ?
C00H C00I 1.458(3) . ?
C00H C00V 1.362(3) . ?
C00I C00K 1.402(3) . ?
C00I C00U 1.400(3) . ?
C00J C00O 1.544(3) . ?
C00K C00P 1.507(3) . ?
C00K C00R 1.396(3) . ?
C00Q C00T 1.521(3) . ?
C00R C00X 1.394(4) . ?
F00S C00W 1.271(4) . ?
C00U C00Z 1.373(4) . ?
C00W F00Y 1.365(4) . ?
C00W F00T 1.526(10) . ?
C00W F00F 1.212(11) . ?
C00W F00Z 1.287(7) . ?
C00X C00Z 1.378(4) . ?
