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#$Date: 2024-05-05 06:15:27 +0300 (Sun, 05 May 2024) $
#$Revision: 291656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715562.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_7715562
loop_
_publ_author_name
'Beasley, Charles H.'
'Duletski, Olivia L.'
'Stankevich, Ksenia S.'
'Arulsamy, Navamoney'
'Mock, Michael T.'
_publ_section_title
;
 Catalytic dinitrogen reduction to hydrazine and ammonia using
 Cr(N₂)₂(diphosphine)₂ complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6496
_journal_page_last               6500
_journal_paper_doi               10.1039/d4dt00702f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H32 Cr N4 P4'
_chemical_formula_sum            'C12 H32 Cr N4 P4'
_chemical_formula_weight         408.29
_chemical_name_common            'O2CB-084. Cr(dmpe)(N2)2. '
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_update_record
;
2024-02-03 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.558(6)
_cell_angle_beta                 105.008(6)
_cell_angle_gamma                103.613(7)
_cell_formula_units_Z            1
_cell_length_a                   7.4075(14)
_cell_length_b                   8.6330(17)
_cell_length_c                   8.9332(19)
_cell_measurement_reflns_used    3208
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      33.1724
_cell_measurement_theta_min      2.9321
_cell_volume                     505.73(18)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.27 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9152
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         2.57
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0378
_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)+(0.0291P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2200
_reflns_number_total             2749
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00702f2.cif
_cod_data_source_block           mm194
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715561--7715562.cif.
;
_cod_database_code               7715562
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr1 0.500000 0.500000 0.500000 0.01019(11) Uani d . P S 1 . .
N N1 0.6884(2) 0.39519(19) 0.46308(17) 0.0153(3) Uani d . . . 1 . .
N N2 0.7956(2) 0.3296(2) 0.4401(2) 0.0253(4) Uani d . . . 1 . .
P P1 0.40659(7) 0.31229(6) 0.62852(5) 0.01230(12) Uani d . . . 1 . .
P P2 0.26606(7) 0.29346(6) 0.26927(5) 0.01262(12) Uani d . . . 1 . .
C C1 0.5847(3) 0.2600(3) 0.7761(2) 0.0187(4) Uani d . . . 1 . .
H H1A 0.521(3) 0.156(2) 0.789(2) 0.014(5) Uiso d . . . 1 . .
H H1B 0.638(3) 0.351(3) 0.880(3) 0.033(6) Uiso d . . . 1 . .
C C2 0.2296(3) 0.3382(3) 0.7348(3) 0.0190(4) Uani d . . . 1 . .
H H2A 0.193(3) 0.247(3) 0.775(2) 0.025(6) Uiso d . . . 1 . .
H H2B 0.119(3) 0.344(3) 0.667(3) 0.025(6) Uiso d . . . 1 . .
H H2C 0.285(3) 0.437(3) 0.823(2) 0.024(6) Uiso d . . . 1 . .
H H1C 0.696(3) 0.250(3) 0.737(3) 0.030(6) Uiso d . . . 1 . .
C C3 0.2725(3) 0.0993(2) 0.4727(2) 0.0164(4) Uani d . . . 1 . .
H H3A 0.374(3) 0.059(2) 0.444(2) 0.019(5) Uiso d . . . 1 . .
H H3B 0.205(3) 0.022(2) 0.519(2) 0.021(5) Uiso d . . . 1 . .
C C4 0.1337(3) 0.1158(2) 0.3237(2) 0.0158(4) Uani d . . . 1 . .
H H4A 0.020(3) 0.142(2) 0.345(2) 0.016(5) Uiso d . . . 1 . .
H H4B 0.086(3) 0.018(2) 0.230(3) 0.020(5) Uiso d . . . 1 . .
C C5 0.0560(3) 0.3300(3) 0.1390(2) 0.0206(4) Uani d . . . 1 . .
H H5A -0.042(3) 0.226(3) 0.065(3) 0.029(6) Uiso d . . . 1 . .
H H5B 0.095(3) 0.398(3) 0.077(3) 0.034(6) Uiso d . . . 1 . .
H H5C -0.011(3) 0.383(3) 0.201(3) 0.036(7) Uiso d . . . 1 . .
C C6 0.3536(3) 0.1814(3) 0.1142(2) 0.0199(4) Uani d . . . 1 . .
H H6A 0.247(3) 0.099(3) 0.032(3) 0.030(6) Uiso d . . . 1 . .
H H6B 0.448(3) 0.137(3) 0.165(3) 0.036(6) Uiso d . . . 1 . .
H H6C 0.428(3) 0.264(3) 0.073(2) 0.028(6) Uiso d . . . 1 . .
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cr1 N1 2_666 . 180.00(10) ?
N1 Cr1 P1 2_666 . 92.12(5) ?
N1 Cr1 P1 . . 87.88(5) ?
N1 Cr1 P1 2_666 2_666 87.88(5) ?
N1 Cr1 P1 . 2_666 92.12(5) ?
P1 Cr1 P1 . 2_666 180.000000 ?
N1 Cr1 P2 2_666 . 90.95(5) ?
N1 Cr1 P2 . . 89.05(5) ?
P1 Cr1 P2 . . 83.54(2) ?
P1 Cr1 P2 2_666 . 96.46(2) ?
N1 Cr1 P2 2_666 2_666 89.05(5) ?
N1 Cr1 P2 . 2_666 90.95(5) ?
P1 Cr1 P2 . 2_666 96.46(2) ?
P1 Cr1 P2 2_666 2_666 83.54(2) ?
P2 Cr1 P2 . 2_666 180.000000 ?
N2 N1 Cr1 . . 178.20(14) ?
C2 P1 C1 . . 100.85(10) ?
C2 P1 C3 . . 101.16(10) ?
C1 P1 C3 . . 99.87(9) ?
C2 P1 Cr1 . . 119.36(7) ?
C1 P1 Cr1 . . 122.79(7) ?
C3 P1 Cr1 . . 109.25(6) ?
C5 P2 C6 . . 101.01(10) ?
C5 P2 C4 . . 100.13(9) ?
C6 P2 C4 . . 101.20(10) ?
C5 P2 Cr1 . . 123.10(7) ?
C6 P2 Cr1 . . 117.36(7) ?
C4 P2 Cr1 . . 110.72(6) ?
C4 C3 P1 . . 109.09(13) ?
C3 C4 P2 . . 109.33(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 N1 2_666 1.8862(17) ?
Cr1 N1 . 1.8862(17) ?
Cr1 P1 . 2.2895(6) ?
Cr1 P1 2_666 2.2895(6) ?
Cr1 P2 . 2.2976(6) ?
Cr1 P2 2_666 2.2976(6) ?
N1 N2 . 1.110(2) ?
P1 C2 . 1.829(2) ?
P1 C1 . 1.8334(19) ?
P1 C3 . 1.8555(19) ?
P2 C5 . 1.831(2) ?
P2 C6 . 1.834(2) ?
P2 C4 . 1.8610(19) ?
C3 C4 . 1.519(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P1 C3 C4 P2 . . . . 45.24(16) ?
