#------------------------------------------------------------------------------
#$Date: 2019-05-24 10:20:58 +0300 (Fri, 24 May 2019) $
#$Revision: 215475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/02/3000244.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_3000244
loop_
_publ_author_name
'Rodriguez Velamazan'
_journal_name_full               'Personal communication to COD'
_journal_year                    2019
_chemical_formula_sum            'C18 H18 Ag2 Fe N6'
_chemical_formula_weight         589.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 91.090(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9550(13)
_cell_length_b                   14.2900(19)
_cell_length_c                   14.3979(19)
_cell_measurement_reflns_used    4365
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.49
_cell_volume                     2047.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.336
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.917
_diffrn_reflns_theta_min         2.008
_exptl_absorpt_coefficient_mu    2.607
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.866
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0400
_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)+(0.1000P)²+0.2833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4043
_reflns_number_total             4884
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            FeAg34Lu90K-relabeled.cif
_cod_data_source_block           90K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.5 from 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 

 Releasing structure 3000244 into public domain as personal
 communication to COD.
;
_cod_database_code               3000244
_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   0.696
_shelx_estimated_absorpt_t_max   0.819
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag2 Ag 0.78331(3) 0.26246(2) 0.47018(2) 0.01281(12) Uani 1 1 d . . . . .
Ag1 Ag 0.92889(3) 0.75916(2) 0.49044(2) 0.01447(13) Uani 1 1 d . . . . .
C17 C 0.9111(4) 0.6578(3) 0.5919(3) 0.0141(8) Uani 1 1 d . . . . .
C18 C 0.7839(4) 0.3647(3) 0.5707(3) 0.0125(8) Uani 1 1 d . . . . .
C15 C 0.7935(4) 0.3441(3) 0.8736(3) 0.0139(8) Uani 1 1 d . . . . .
C16 C 0.9223(4) 0.6383(3) 0.8900(3) 0.0147(8) Uani 1 1 d . . . . .
C14 C 0.5908(4) 0.5664(3) 0.6645(3) 0.0136(8) Uani 1 1 d . . . . .
C13 C 0.4591(4) 0.5974(3) 0.6690(3) 0.0169(9) Uani 1 1 d . . . . .
C11 C 0.3998(4) 0.6088(3) 0.7541(3) 0.0166(9) Uani 1 1 d . . . . .
C9 C 0.4780(4) 0.5886(3) 0.8336(3) 0.0155(9) Uani 1 1 d . . . . .
C8 C 0.6074(4) 0.5573(3) 0.8225(3) 0.0138(8) Uani 1 1 d . . . . .
C12 C 0.2561(4) 0.6443(3) 0.7631(4) 0.0215(10) Uani 1 1 d . . . . .
C10 C 0.4245(5) 0.6024(4) 0.9302(3) 0.0269(11) Uani 1 1 d . . . . .
C7 C 0.1031(5) 0.4470(4) 0.6381(4) 0.0295(12) Uani 1 1 d . . . . .
C6 C 0.2307(5) 0.4133(4) 0.6246(5) 0.0359(14) Uani 1 1 d . . . . .
C4 C 0.3008(6) 0.3806(4) 0.6959(5) 0.0350(14) Uani 1 1 d . . . . .
C2 C 0.2496(6) 0.3843(3) 0.7850(5) 0.0375(15) Uani 1 1 d . . . . .
C1 C 0.1156(5) 0.4216(4) 0.7961(4) 0.0272(11) Uani 1 1 d . . . . .
C5 C 0.4435(6) 0.3391(5) 0.6836(5) 0.0467(16) Uani 1 1 d . . . . .
C3 C 0.3222(6) 0.3510(5) 0.8692(5) 0.0426(15) Uani 1 1 d . . . . .
Fe1 Fe 0.85517(5) 0.49966(4) 0.73206(4) 0.00778(15) Uani 1 1 d . . . . .
N5 N 0.8941(4) 0.5989(3) 0.6444(2) 0.0127(7) Uani 1 1 d . . . . .
N6 N 0.8038(3) 0.4167(2) 0.6308(2) 0.0113(7) Uani 1 1 d . . . . .
N3 N 0.8148(4) 0.4020(3) 0.8208(2) 0.0128(7) Uani 1 1 d . . . . .
N4 N 0.9050(4) 0.5843(3) 0.8326(2) 0.0127(7) Uani 1 1 d . . . . .
N2 N 0.6661(3) 0.5461(2) 0.7401(2) 0.0115(7) Uani 1 1 d . . . . .
N1 N 0.0429(4) 0.4518(3) 0.7228(3) 0.0182(8) Uani 1 1 d . . . . .
H6 H 0.409757 0.610835 0.613460 0.020000 Uiso 1 1 calc R U . . .
H5 H 0.629523 0.559127 0.605158 0.016000 Uiso 1 1 calc R U . . .
H11A H 0.495593 0.588761 0.976241 0.040000 Uiso 1 1 calc R U . . .
H11B H 0.348431 0.560186 0.939655 0.040000 Uiso 1 1 calc R U . . .
H11C H 0.394781 0.667382 0.937384 0.040000 Uiso 1 1 calc R U . . .
H10A H 0.210489 0.608170 0.811034 0.032000 Uiso 1 1 calc R U . . .
H10B H 0.207968 0.636942 0.703596 0.032000 Uiso 1 1 calc R U . . .
H10C H 0.257649 0.710571 0.780635 0.032000 Uiso 1 1 calc R U . . .
H9 H 0.658676 0.542644 0.876908 0.017000 Uiso 1 1 calc R U . . .
H12 H 0.053522 0.468482 0.585192 0.035000 Uiso 1 1 calc R U . . .
H13 H 0.267878 0.413572 0.564349 0.043000 Uiso 1 1 calc R U . . .
H17B H 0.499565 0.354094 0.738214 0.070000 Uiso 1 1 calc R U . . .
H17C H 0.483779 0.365937 0.628019 0.070000 Uiso 1 1 calc R U . . .
H17A H 0.437100 0.270973 0.676698 0.070000 Uiso 1 1 calc R U . . .
H16 H 0.078627 0.424718 0.856347 0.033000 Uiso 1 1 calc R U . . .
H18A H 0.322256 0.282390 0.870069 0.064000 Uiso 1 1 calc R U . . .
H18B H 0.277406 0.374523 0.924537 0.064000 Uiso 1 1 calc R U . . .
H18C H 0.414933 0.373869 0.868767 0.064000 Uiso 1 1 calc R U . . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
