#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:12:21 +0300 (Fri, 05 May 2023) $
#$Revision: 283187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568614.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_1568614
loop_
_publ_author_name
'Binwal, Devesh Chandra'
'Mudoi, Prashurya Pritam'
'Panda, Debendra Prasad'
'Vishnoi, Pratap'
_publ_section_title
;
 Molybdenum chloride double perovskites: dimensionality control of optical
 and magnetic properties.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              3982
_journal_page_last               3989
_journal_paper_doi               10.1039/d3sc00132f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C2 H12 Ag Cl6 Mo N2'
_chemical_formula_weight         480.65
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-05 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.3359(2)
_cell_length_b                   7.3359(2)
_cell_length_c                   6.8017(2)
_cell_measurement_reflns_used    5011
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.99
_cell_volume                     316.997(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.980
_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  0.0241
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6077
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.019
_diffrn_reflns_theta_min         2.995
_exptl_absorpt_coefficient_mu    3.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.518
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             229
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.5624
_refine_diff_density_max         0.883
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.373
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0368
_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)+2.7546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                285
_reflns_number_total             287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00132f2.cif
_cod_data_source_block           (MA)2AgMoCl6
_cod_depositor_comments
'Adding full bibliography for 1568613--1568617.cif.'
_cod_original_cell_volume        317.00(2)
_cod_database_code               1568614
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, 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
C1 C 0.666667 0.333333 0.130(2) 0.052(5) Uani 1 6 d S T P . .
H1 H 0.649270 0.447091 0.083199 0.078 Uiso 0.1667 1 calc R U P . .
H2 H 0.552909 0.202179 0.083198 0.078 Uiso 0.1667 1 calc R U P . .
H3 H 0.797821 0.350731 0.083199 0.078 Uiso 0.1667 1 calc R U P . .
N1 N 0.666667 0.333333 0.3415(19) 0.054(4) Uani 1 6 d S T P . .
H6 H 0.781239 0.333714 0.385144 0.081 Uiso 0.1667 1 calc R U P . .
H4 H 0.552475 0.218761 0.385144 0.081 Uiso 0.1667 1 calc R U P . .
H5 H 0.666286 0.447525 0.385144 0.081 Uiso 0.1667 1 calc R U P . .
Cl1 Cl 0.3125(3) 0.15624(17) 0.7104(3) 0.0404(6) Uani 1 2 d S T P . .
Mo1 Mo 0.000000 0.000000 0.500000 0.0190(4) Uani 1 12 d S T P . .
Ag1 Ag 0.000000 0.000000 1.000000 0.0544(7) Uani 1 12 d S T P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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
N1 C1 H1 109.5 . . ?
N1 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
N1 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
N1 C1 H1 109(3) . 10_655 ?
H1 C1 H1 69.2 . 10_655 ?
H2 C1 H1 138.7 . 10_655 ?
H3 C1 H1 43.2 . 10_655 ?
N1 C1 H1 109.5(7) . 11 ?
H1 C1 H1 138.7 . 11 ?
H2 C1 H1 43.2 . 11 ?
H3 C1 H1 69.2 . 11 ?
H1 C1 H1 109.5 10_655 11 ?
N1 C1 H1 109(2) . 12_665 ?
H1 C1 H1 43.2 . 12_665 ?
H2 C1 H1 69.2 . 12_665 ?
H3 C1 H1 138.7 . 12_665 ?
H1 C1 H1 109.5 10_655 12_665 ?
H1 C1 H1 109.5 11 12_665 ?
C1 N1 H6 109.5 . . ?
C1 N1 H4 109.5 . . ?
H6 N1 H4 109.5 . . ?
C1 N1 H5 109.5 . . ?
H6 N1 H5 109.5 . . ?
H4 N1 H5 109.5 . . ?
C1 N1 H6 109.47(3) . 10_655 ?
H6 N1 H6 141.1 . 10_655 ?
H4 N1 H6 56.6 . 10_655 ?
H5 N1 H6 55.9 . 10_655 ?
C1 N1 H6 109(3) . 11 ?
H6 N1 H6 55.9 . 11 ?
H4 N1 H6 141.1 . 11 ?
H5 N1 H6 56.6 . 11 ?
H6 N1 H6 109.5 10_655 11 ?
C1 N1 H6 109(3) . 12_665 ?
H6 N1 H6 56.6 . 12_665 ?
H4 N1 H6 55.9 . 12_665 ?
H5 N1 H6 141.1 . 12_665 ?
H6 N1 H6 109.5 10_655 12_665 ?
H6 N1 H6 109.5 11 12_665 ?
Mo1 Cl1 Ag1 80.56(6) . . ?
Cl1 Mo1 Cl1 180.0 7_556 . ?
Cl1 Mo1 Cl1 89.25(7) 7_556 8_556 ?
Cl1 Mo1 Cl1 90.75(7) . 8_556 ?
Cl1 Mo1 Cl1 90.75(7) 7_556 2 ?
Cl1 Mo1 Cl1 89.25(7) . 2 ?
Cl1 Mo1 Cl1 180.00(7) 8_556 2 ?
Cl1 Mo1 Cl1 89.25(7) 7_556 9_556 ?
Cl1 Mo1 Cl1 90.75(7) . 9_556 ?
Cl1 Mo1 Cl1 89.25(7) 8_556 9_556 ?
Cl1 Mo1 Cl1 90.75(7) 2 9_556 ?
Cl1 Mo1 Cl1 90.75(7) 7_556 3 ?
Cl1 Mo1 Cl1 89.25(7) . 3 ?
Cl1 Mo1 Cl1 90.75(7) 8_556 3 ?
Cl1 Mo1 Cl1 89.25(7) 2 3 ?
Cl1 Mo1 Cl1 180.00(8) 9_556 3 ?
Cl1 Ag1 Cl1 180.0 9_557 3 ?
Cl1 Ag1 Cl1 75.88(6) 9_557 8_557 ?
Cl1 Ag1 Cl1 104.12(6) 3 8_557 ?
Cl1 Ag1 Cl1 104.12(6) 9_557 2 ?
Cl1 Ag1 Cl1 75.88(6) 3 2 ?
Cl1 Ag1 Cl1 180.0 8_557 2 ?
Cl1 Ag1 Cl1 75.88(6) 9_557 7_557 ?
Cl1 Ag1 Cl1 104.12(6) 3 7_557 ?
Cl1 Ag1 Cl1 75.88(6) 8_557 7_557 ?
Cl1 Ag1 Cl1 104.12(6) 2 7_557 ?
Cl1 Ag1 Cl1 104.12(6) 9_557 . ?
Cl1 Ag1 Cl1 75.88(6) 3 . ?
Cl1 Ag1 Cl1 104.12(6) 8_557 . ?
Cl1 Ag1 Cl1 75.88(6) 2 . ?
Cl1 Ag1 Cl1 180.0 7_557 . ?
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
C1 N1 1.44(2) . ?
C1 H1 0.9600 . ?
C1 H2 0.9600 . ?
C1 H3 0.9600 . ?
C1 H1 0.96(13) 10_655 ?
C1 H1 0.96(3) 11 ?
C1 H1 0.96(10) 12_665 ?
N1 H6 0.8900 . ?
N1 H4 0.8900 . ?
N1 H5 0.8900 . ?
N1 H6 0.8900 10_655 ?
N1 H6 0.89(12) 11 ?
N1 H6 0.89(12) 12_665 ?
Cl1 Mo1 2.447(2) . ?
Cl1 Ag1 2.796(2) . ?
