#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:07:45 +0100 (vie 05 de mar de 2021) $
#$Revision: 262653 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/65/7706552.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_7706552
loop_
_publ_author_name
'Mączka, Mirosław'
'Stefańska, Dagmara'
'Ptak, Maciej'
'Gągor, Anna'
'Pikul, Adam'
'Sieradzki, Adam'
_publ_section_title
;
 Cadmium and manganese hypophosphite perovskites templated by
 formamidinium cations: dielectric, optical and magnetic properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2639
_journal_page_last               2647
_journal_paper_doi               10.1039/d0dt03995k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C H11 Cd N2 O6 P3'
_chemical_formula_weight         352.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.058(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6653(4)
_cell_length_b                   10.3708(3)
_cell_length_c                   7.5573(3)
_cell_measurement_reflns_used    7509
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.3810
_cell_measurement_theta_min      3.4180
_cell_volume                     1043.33(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Diamond Version 3.2k (Crystal Impact GbR)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13593
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.474
_diffrn_reflns_theta_min         2.490
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0184
_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)+(0.0225P)²+1.1927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1225
_reflns_number_total             1384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03995k2.cif
_cod_data_source_block           PhaseI
_cod_depositor_comments
'Adding full bibliography for 7706551--7706552.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7706552
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.915
_oxdiff_exptl_absorpt_empirical_full_max 1.131
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cd1 Cd 0.750000 0.750000 0.500000 0.01966(8) Uani 1 2 d S . P . .
P2 P 0.73342(5) 0.57462(5) 0.88316(7) 0.03186(14) Uani 1 1 d . . . . .
P1 P 0.500000 0.69026(8) 0.250000 0.03248(18) Uani 1 2 d S T P . .
O2 O 0.68459(11) 0.64541(14) 0.7127(2) 0.0314(3) Uani 1 1 d . . . . .
O3 O 0.77218(13) 0.44211(14) 0.8658(2) 0.0398(4) Uani 1 1 d . . . . .
O1 O 0.59029(14) 0.76726(18) 0.3300(3) 0.0552(6) Uani 1 1 d . . . . .
N1 N 0.500000 0.7561(2) 0.750000 0.0416(7) Uani 1 2 d S T P . .
H1A H 0.553528 0.732352 0.717128 0.050 Uiso 0.5 1 calc R U P . .
H1B H 0.460047 0.699203 0.777252 0.050 Uiso 0.5 1 calc R U P . .
N2 N 0.5371(4) 0.9658(5) 0.7190(8) 0.0666(16) Uani 0.5 1 d . . P . .
H2A H 0.591075 0.944233 0.685752 0.080 Uiso 0.5 1 calc R U P . .
H2B H 0.522065 1.045862 0.725548 0.080 Uiso 0.5 1 calc R U P . .
H3 H 0.670(3) 0.571(3) 0.988(5) 0.080 Uiso 1 1 d . U . . .
H1 H 0.484(3) 0.611(3) 0.363(4) 0.080 Uiso 1 1 d . U . . .
H2 H 0.809(3) 0.650(3) 0.970(5) 0.080 Uiso 1 1 d . U . . .
C1 C 0.4794(4) 0.8787(5) 0.7585(10) 0.0406(13) Uani 0.5 1 d . . P . .
H1C H 0.421262 0.903172 0.794274 0.049 Uiso 0.5 1 calc R U 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'
O O 0.0106 0.0060 '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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O1 180.00(9) . 7_666 ?
O1 Cd1 O2 87.51(7) . . ?
O1 Cd1 O2 92.49(7) 7_666 . ?
O1 Cd1 O2 92.49(7) . 7_666 ?
O1 Cd1 O2 87.51(7) 7_666 7_666 ?
O2 Cd1 O2 180.0 . 7_666 ?
O1 Cd1 O3 91.40(7) . 6_565 ?
O1 Cd1 O3 88.60(7) 7_666 6_565 ?
O2 Cd1 O3 90.61(5) . 6_565 ?
O2 Cd1 O3 89.39(5) 7_666 6_565 ?
O1 Cd1 O3 88.60(7) . 4_656 ?
O1 Cd1 O3 91.40(7) 7_666 4_656 ?
O2 Cd1 O3 89.39(5) . 4_656 ?
O2 Cd1 O3 90.61(5) 7_666 4_656 ?
O3 Cd1 O3 180.00(9) 6_565 4_656 ?
O3 P2 O2 118.25(9) . . ?
O3 P2 H3 109.0(14) . . ?
O2 P2 H3 107.9(16) . . ?
O3 P2 H2 109.3(15) . . ?
O2 P2 H2 106.0(15) . . ?
H3 P2 H2 106(2) . . ?
O1 P1 O1 114.66(15) 2_655 . ?
O1 P1 H1 112.1(17) 2_655 . ?
O1 P1 H1 110.0(16) . . ?
O1 P1 H1 110.0(16) 2_655 2_655 ?
O1 P1 H1 112.1(17) . 2_655 ?
H1 P1 H1 97(3) . 2_655 ?
P2 O2 Cd1 131.89(9) . . ?
P2 O3 Cd1 132.80(9) . 4_646 ?
P1 O1 Cd1 142.49(11) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
N2 C1 N1 121.6(4) . . ?
N2 C1 H1C 119.2 . . ?
N1 C1 H1C 119.2 . . ?
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
Cd1 O1 2.2756(18) . ?
Cd1 O1 2.2757(18) 7_666 ?
Cd1 O2 2.2820(13) . ?
Cd1 O2 2.2820(13) 7_666 ?
Cd1 O3 2.2867(14) 6_565 ?
Cd1 O3 2.2867(14) 4_656 ?
P2 O3 1.4893(15) . ?
P2 O2 1.5020(15) . ?
P2 H3 1.30(4) . ?
P2 H2 1.35(4) . ?
P1 O1 1.4794(18) 2_655 ?
P1 O1 1.4794(18) . ?
P1 H1 1.24(3) . ?
P1 H1 1.24(3) 2_655 ?
N1 C1 1.307(5) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 C1 1.279(6) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C1 H1C 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O2 0.86 2.01 2.8429(17) 162.1 . yes
N1 H1B O2 0.86 2.07 2.8429(17) 148.9 2_656 yes
N2 H2A O3 0.86 1.99 2.831(5) 164.4 4_656 yes
N2 H2B O1 0.86 2.45 3.247(5) 154.6 5_676 yes
N2 H2B O1 0.86 2.22 2.936(5) 141.1 6_576 yes
C1 H1C O3 0.93 2.26 3.185(4) 173.5 3_455 yes
