#------------------------------------------------------------------------------
#$Date: 2021-07-28 08:19:57 +0300 (Wed, 28 Jul 2021) $
#$Revision: 267780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108840
loop_
_publ_author_name
'Dissanayaka Mudiyanselage, Ranuri S.'
'Kong, Tai'
'Xie, Weiwei'
_publ_section_title
;
 Crystal growth and physical properties of an antiferromagnetic molecule:
 trans-dibromidotetrakis(acetonitrile)chromium(III) tribromide,
 [CrBr₂(NCCH₃)₄](Br₃)
;
_journal_coeditor_code           RM5050SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621004662
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'C8 H12 Br2 Cr N4, 2(Br1.5)'
_chemical_formula_sum            'C8 H12 Br5 Cr N4'
_chemical_formula_weight         615.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-01 # Formatted by IUCr publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 103.685(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.700(7)
_cell_length_b                   10.319(5)
_cell_length_c                   6.308(3)
_cell_measurement_reflns_used    1704
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.43
_cell_volume                     929.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL2016 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2081
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.007
_diffrn_reflns_theta_min         2.435
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.349
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.3278
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         2081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0464
_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)+(0.0513P)²+0.1136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1356
_reflns_number_total             2081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5050sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        929.8(8)
_cod_database_code               2108840
_shelx_shelxl_version_number     2016/6
_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_max   0.601
_shelx_estimated_absorpt_t_min   0.601
_exptl_absorpt_special_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1149 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.4389.
The λ/2 correction factor is Not present.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.741(7)
 0.259(7)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
'<span class="funder"><span class="fundref-name" data-id="100000997">Arnold and Mabel Beckman Foundation</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">award</span><span class="fundref-grant-id"></span> to <span class="fundref-grant-recipient">Weiwei Xie</span></span>); </span><span class="funder"><span class="fundref-name" data-id="100000001">National Science Foundation</span>, <span class="fundref-subname" data-id="100000086">Directorate for Mathematical and Physical Sciences</span> (<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. <span class="fundref-grant-id">2053287</span></span>).</span>'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Br1 Br 0.13203(3) 0.000000 0.31830(8) 0.04281(15) Uani 1 2 d S T P . .
Cr1 Cr 0.000000 0.000000 0.000000 0.02459(18) Uani 1 4 d S T P . .
Br2 Br 0.500000 0.000000 1.000000 0.04678(19) Uani 1 4 d S T P . .
Br3 Br 0.32621(5) 0.000000 0.81435(10) 0.06414(19) Uani 1 2 d S T P . .
N1 N 0.0644(2) 0.1369(2) -0.1416(4) 0.0362(5) Uani 1 1 d . . . . .
C1 C 0.1024(2) 0.2079(3) -0.2237(5) 0.0394(7) Uani 1 1 d . . . . .
C2 C 0.1525(4) 0.2989(4) -0.3295(8) 0.0694(14) Uani 1 1 d . . . . .
H2A H 0.198665 0.253323 -0.385914 0.104 Uiso 1 1 calc GR . . . .
H2B H 0.182906 0.362535 -0.225586 0.104 Uiso 1 1 calc GR . . . .
H2C H 0.109245 0.341118 -0.447071 0.104 Uiso 1 1 calc GR . . . .
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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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
Br1 Cr1 Br1 180.0 5 . ?
N1 Cr1 Br1 89.95(9) 6 . ?
N1 Cr1 Br1 90.05(9) 6 5 ?
N1 Cr1 Br1 89.95(9) 2 5 ?
N1 Cr1 Br1 90.05(9) 5 . ?
N1 Cr1 Br1 89.95(9) . . ?
N1 Cr1 Br1 89.95(9) 5 5 ?
N1 Cr1 Br1 90.05(9) . 5 ?
N1 Cr1 Br1 90.05(9) 2 . ?
N1 Cr1 N1 88.66(14) 6 . ?
N1 Cr1 N1 91.34(14) 6 5 ?
N1 Cr1 N1 88.66(14) 2 5 ?
N1 Cr1 N1 91.34(14) 2 . ?
N1 Cr1 N1 180.0 5 . ?
N1 Cr1 N1 180.00(16) 6 2 ?
Br3 Br2 Br3 180.0 . 5_657 ?
C1 N1 Cr1 176.5(2) . . ?
N1 C1 C2 179.4(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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
Br1 Cr1 2.4402(10) . ?
Cr1 N1 2.022(2) 5 ?
Cr1 N1 2.022(2) . ?
Cr1 N1 2.022(2) 6 ?
Cr1 N1 2.022(2) 2 ?
Br2 Br3 2.5461(13) 5_657 ?
Br2 Br3 2.5460(13) . ?
N1 C1 1.120(4) . ?
C1 C2 1.450(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.741(7)
2 0.259(7)
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{a71662f2-f57f-401b-a060-6990b27d792a} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
CB
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{a71662f2-f57f-401b-a060-6990b27d792a} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?

_cod_database_fobs_code 2108840
