#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/95/1549521.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_1549521
loop_
_publ_author_name
'Umarani, Parthasarathy'
'Thiruvalluvar, Aravazhi Amalan'
'Ramachandra Raja, Chidambaram'
_publ_section_title
;
 Bis(4-methoxybenzylammonium) tetrabromidocadmate(II)
;
_journal_coeditor_code           SJ4181
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x180795
_journal_paper_doi               10.1107/S2414314618007952
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '(C8 H12 N O)2 [Cd Br4]'
_chemical_formula_moiety         '2(C8 H12 N O +), Br4 Cd 2-'
_chemical_formula_sum            'C16 H24 Br4 Cd N2 O2'
_chemical_formula_weight         708.41
_chemical_name_systematic
;
Bis(4-methoxybenzylammonium) tetrabromidocadmate(II)
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.777(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7564(13)
_cell_length_b                   7.9403(6)
_cell_length_c                   17.9303(13)
_cell_measurement_reflns_used    8254
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.99
_cell_volume                     2317.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae et al.,
2008) and PLATON
(Spek, 2009)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CMOS'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54597
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.970
_exptl_absorpt_coefficient_mu    7.852
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.669
_refine_ls_extinction_coef       0.0028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0524
_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)+(0.0616P)²+2.4383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                2873
_reflns_number_total             4087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sj4181sup1.cif
_cod_data_source_block           I
_cod_database_code               1549521
_cod_database_fobs_code          1549521
#BEGIN Tags that were not found in dictionaries:
_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   0.154
_shelx_estimated_absorpt_t_max   0.695
#END Tags that were not found in dictionaries
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_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_occupancy
C C1 0.3209(5) 0.7778(8) 0.0360(4) 0.0328(18) Uani d 1
C C2 0.4039(5) 0.8134(10) 0.0565(4) 0.0369(19) Uani d 1
H H2 0.424975 0.869023 0.102633 0.044 Uiso calc 1
C C3 0.4564(5) 0.7701(10) 0.0117(5) 0.043(2) Uani d 1
H H3 0.511854 0.797298 0.027182 0.052 Uiso calc 1
C C4 0.4263(5) 0.6851(10) -0.0572(4) 0.041(2) Uani d 1
C C5 0.3421(5) 0.6441(10) -0.0770(4) 0.041(2) Uani d 1
H H5 0.320654 0.584154 -0.121905 0.049 Uiso calc 1
C C6 0.2918(5) 0.6909(10) -0.0316(4) 0.0368(19) Uani d 1
H H6 0.236312 0.663756 -0.046372 0.044 Uiso calc 1
C C7 0.5570(6) 0.6793(14) -0.0882(7) 0.075(3) Uani d 1
H H7A 0.563794 0.799177 -0.083723 0.112 Uiso calc 1
H H7B 0.581299 0.638488 -0.128077 0.112 Uiso calc 1
H H7C 0.583353 0.627100 -0.040354 0.112 Uiso calc 1
C C8 0.2633(5) 0.8351(10) 0.0836(5) 0.043(2) Uani d 1
H H8A 0.284919 0.937115 0.110847 0.052 Uiso calc 1
H H8B 0.210510 0.862030 0.049830 0.052 Uiso calc 1
C C9 0.1778(5) 0.7024(9) 0.6772(4) 0.0312(17) Uani d 1
C C10 0.2372(5) 0.7994(10) 0.7252(5) 0.043(2) Uani d 1
H H10 0.223555 0.867941 0.762396 0.052 Uiso calc 1
C C11 0.3170(5) 0.7928(10) 0.7170(5) 0.045(2) Uani d 1
H H11 0.357070 0.857191 0.749481 0.054 Uiso calc 1
C C12 0.3383(5) 0.6958(10) 0.6635(5) 0.0368(19) Uani d 1
C C13 0.2779(5) 0.6029(10) 0.6151(4) 0.0390(19) Uani d 1
H H13 0.291633 0.537914 0.576832 0.047 Uiso calc 1
C C14 0.1987(5) 0.6038(9) 0.6218(4) 0.0351(18) Uani d 1
H H14 0.159200 0.538303 0.589320 0.042 Uiso calc 1
C C15 0.0719(6) 0.7992(14) 0.7341(6) 0.070(3) Uani d 1
H H15A 0.101521 0.771306 0.785338 0.105 Uiso calc 1
H H15B 0.014064 0.784414 0.729689 0.105 Uiso calc 1
H H15C 0.082611 0.914238 0.723309 0.105 Uiso calc 1
C C16 0.4257(5) 0.6896(13) 0.6554(7) 0.066(3) Uani d 1
H H16A 0.462467 0.706797 0.705434 0.079 Uiso calc 1
H H16B 0.436524 0.578452 0.637616 0.079 Uiso calc 1
Br Br1 0.54615(6) 0.74974(14) 0.45961(6) 0.0640(3) Uani d 1
Br Br2 0.39836(6) 0.99964(10) 0.27210(5) 0.0474(3) Uani d 1
Br Br3 0.37040(5) 0.48202(10) 0.28754(5) 0.0444(3) Uani d 1
Br Br4 0.29050(5) 0.81457(11) 0.44107(5) 0.0475(3) Uani d 1
Cd Cd1 0.40127(4) 0.75364(7) 0.36670(3) 0.0405(2) Uani d 1
N N1 0.2515(5) 0.7073(8) 0.1396(4) 0.0504(19) Uani d 1
H H1A 0.223587 0.620510 0.114873 0.076 Uiso calc 1
H H1B 0.223546 0.752231 0.171145 0.076 Uiso calc 1
H H1C 0.300243 0.672039 0.166698 0.076 Uiso calc 1
N N2 0.4437(5) 0.8145(12) 0.6025(5) 0.075(3) Uani d 1
H H2A 0.397883 0.839279 0.567472 0.112 Uiso calc 1
H H2B 0.480916 0.773609 0.579280 0.112 Uiso calc 1
H H2C 0.463229 0.907295 0.628329 0.112 Uiso calc 1
O O1 0.4710(4) 0.6390(8) -0.1067(3) 0.0615(18) Uani d 1
O O2 0.0975(3) 0.6926(7) 0.6813(3) 0.0493(15) Uani 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
C6 C1 C2 117.4(7)
C6 C1 C8 120.7(7)
C2 C1 C8 121.9(7)
C3 C2 C1 122.7(7)
C3 C2 H2 118.7
C1 C2 H2 118.7
C2 C3 C4 119.6(8)
C2 C3 H3 120.2
C4 C3 H3 120.2
O1 C4 C3 125.3(8)
O1 C4 C5 117.0(7)
C3 C4 C5 117.8(8)
C6 C5 C4 120.8(7)
C6 C5 H5 119.6
C4 C5 H5 119.6
C5 C6 C1 121.7(7)
C5 C6 H6 119.1
C1 C6 H6 119.1
O1 C7 H7A 109.5
O1 C7 H7B 109.5
H7A C7 H7B 109.5
O1 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
N1 C8 C1 112.8(6)
N1 C8 H8A 109.0
C1 C8 H8A 109.0
N1 C8 H8B 109.0
C1 C8 H8B 109.0
H8A C8 H8B 107.8
O2 C9 C14 115.5(7)
O2 C9 C10 124.7(7)
C14 C9 C10 119.8(7)
C11 C10 C9 118.9(8)
C11 C10 H10 120.5
C9 C10 H10 120.5
C12 C11 C10 121.8(7)
C12 C11 H11 119.1
C10 C11 H11 119.1
C11 C12 C13 118.4(7)
C11 C12 C16 121.2(8)
C13 C12 C16 120.4(8)
C14 C13 C12 121.7(8)
C14 C13 H13 119.1
C12 C13 H13 119.1
C13 C14 C9 119.3(7)
C13 C14 H14 120.3
C9 C14 H14 120.3
O2 C15 H15A 109.5
O2 C15 H15B 109.5
H15A C15 H15B 109.5
O2 C15 H15C 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
N2 C16 C12 113.5(8)
N2 C16 H16A 108.9
C12 C16 H16A 108.9
N2 C16 H16B 108.9
C12 C16 H16B 108.9
H16A C16 H16B 107.7
Br3 Cd1 Br4 111.65(4)
Br3 Cd1 Br2 107.64(4)
Br4 Cd1 Br2 107.16(4)
Br3 Cd1 Br1 112.30(4)
Br4 Cd1 Br1 110.42(4)
Br2 Cd1 Br1 107.41(4)
C8 N1 H1A 109.5
C8 N1 H1B 109.5
H1A N1 H1B 109.5
C8 N1 H1C 109.5
H1A N1 H1C 109.5
H1B N1 H1C 109.5
C16 N2 H2A 109.5
C16 N2 H2B 109.5
H2A N2 H2B 109.5
C16 N2 H2C 109.5
H2A N2 H2C 109.5
H2B N2 H2C 109.5
C4 O1 C7 118.3(7)
C9 O2 C15 117.5(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C6 1.379(11)
C1 C2 1.380(10)
C1 C8 1.503(11)
C2 C3 1.369(12)
C2 H2 0.9300
C3 C4 1.392(11)
C3 H3 0.9300
C4 O1 1.342(10)
C4 C5 1.409(11)
C5 C6 1.356(11)
C5 H5 0.9300
C6 H6 0.9300
C7 O1 1.435(11)
C7 H7A 0.9600
C7 H7B 0.9600
C7 H7C 0.9600
C8 N1 1.474(10)
C8 H8A 0.9700
C8 H8B 0.9700
C9 O2 1.367(9)
C9 C14 1.374(10)
C9 C10 1.385(11)
C10 C11 1.380(12)
C10 H10 0.9300
C11 C12 1.344(12)
C11 H11 0.9300
C12 C13 1.380(10)
C12 C16 1.507(12)
C13 C14 1.360(10)
C13 H13 0.9300
C14 H14 0.9300
C15 O2 1.412(11)
C15 H15A 0.9600
C15 H15B 0.9600
C15 H15C 0.9600
C16 N2 1.452(13)
C16 H16A 0.9700
C16 H16B 0.9700
Br1 Cd1 2.5968(11)
Br2 Cd1 2.5798(10)
Br3 Cd1 2.5659(10)
Br4 Cd1 2.5761(11)
N1 H1A 0.8900
N1 H1B 0.8900
N1 H1C 0.8900
N2 H2A 0.8900
N2 H2B 0.8900
N2 H2C 0.8900
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C8 H8A Br2 . 0.97 3.10 3.822(8) 133 yes
C8 H8B Br1 4_575 0.97 2.98 3.846(9) 150 yes
N1 H1A Br4 2_545 0.89 2.62 3.439(7) 154 yes
N1 H1B Br3 2 0.89 2.63 3.450(7) 154 yes
N1 H1C Br3 . 0.89 2.67 3.418(7) 142 yes
N2 H2A Br4 . 0.89 2.54 3.380(8) 157 yes
N2 H2B Br1 . 0.89 2.64 3.446(8) 152 yes
N2 H2C Br1 3_676 0.89 3.13 3.651(10) 119 yes
N2 H2C Br2 3_676 0.89 2.67 3.377(7) 137 yes
C10 H10 Cg2 2_556 0.93 2.88 3.682(9) 145 yes
C14 H14 Cg1 2_545 0.93 2.82 3.621(8) 146 yes
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
C6 C1 C2 C3 1.8(11)
C8 C1 C2 C3 -176.3(7)
C1 C2 C3 C4 -0.7(12)
C2 C3 C4 O1 178.6(7)
C2 C3 C4 C5 -1.3(11)
O1 C4 C5 C6 -177.8(7)
C3 C4 C5 C6 2.1(12)
C4 C5 C6 C1 -1.0(12)
C2 C1 C6 C5 -1.0(11)
C8 C1 C6 C5 177.2(7)
C6 C1 C8 N1 88.6(9)
C2 C1 C8 N1 -93.3(9)
O2 C9 C10 C11 177.4(7)
C14 C9 C10 C11 -1.0(12)
C9 C10 C11 C12 0.5(13)
C10 C11 C12 C13 0.9(12)
C10 C11 C12 C16 -179.9(8)
C11 C12 C13 C14 -1.9(12)
C16 C12 C13 C14 178.9(8)
C12 C13 C14 C9 1.4(12)
O2 C9 C14 C13 -178.5(7)
C10 C9 C14 C13 0.1(11)
C11 C12 C16 N2 -90.0(11)
C13 C12 C16 N2 89.2(10)
C3 C4 O1 C7 0.0(13)
C5 C4 O1 C7 179.9(8)
C14 C9 O2 C15 -176.3(8)
C10 C9 O2 C15 5.3(12)
