#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:48:20 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706656.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_7706656
loop_
_publ_author_name
'Bortoluzzi, Marco'
'Ferraro, Valentina'
'Castro, Jesús'
_publ_section_title
;
 Synthesis and photoluminescence of manganese(II) naphtylphosphonic
 diamide complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3132
_journal_page_last               3136
_journal_paper_doi               10.1039/d1dt00123j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C28 H38 I2 Mn N4 O2 P2'
_chemical_formula_sum            'C28 H38 I2 Mn N4 O2 P2'
_chemical_formula_weight         833.30
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-03 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4408(3)
_cell_length_b                   17.2155(4)
_cell_length_c                   17.7567(4)
_cell_measurement_reflns_used    9733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.30
_cell_volume                     3447.51(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         8554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0125P)²+2.2149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7967
_reflns_number_total             8554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00123j3.cif
_cod_data_source_block           MnI2_Naphtaphosforamide
_cod_depositor_comments
'Adding full bibliography for 7706655--7706657.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706656
_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.
;
_shelx_estimated_absorpt_t_min   0.641
_shelx_estimated_absorpt_t_max   0.689
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_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
Mn Mn 0.72279(2) 0.71251(2) 0.20193(2) 0.01569(5) Uani 1 1 d . . . . .
I1 I 0.73699(2) 0.58736(2) 0.11404(2) 0.02401(3) Uani 1 1 d . . . . .
I2 I 0.61435(2) 0.83988(2) 0.13572(2) 0.02498(3) Uani 1 1 d . . . . .
P1 P 0.61727(3) 0.70469(2) 0.36556(2) 0.01671(8) Uani 1 1 d . . . . .
O1 O 0.62970(10) 0.68268(7) 0.28531(6) 0.0211(2) Uani 1 1 d . . . . .
N11 N 0.61689(12) 0.79703(8) 0.38749(8) 0.0204(3) Uani 1 1 d . . . . .
N12 N 0.73009(12) 0.66763(8) 0.42455(8) 0.0215(3) Uani 1 1 d . . . . .
C11 C 0.47917(13) 0.66731(9) 0.38446(8) 0.0172(3) Uani 1 1 d . . . . .
C12 C 0.41867(14) 0.61459(9) 0.33414(8) 0.0181(3) Uani 1 1 d . . . . .
H12 H 0.447253 0.602635 0.288260 0.022 Uiso 1 1 calc R U . . .
C13 C 0.25150(15) 0.52273(10) 0.29889(10) 0.0266(3) Uani 1 1 d . . . . .
H13 H 0.278811 0.509700 0.252845 0.032 Uiso 1 1 calc R U . . .
C14 C 0.15139(17) 0.48827(11) 0.31620(12) 0.0338(4) Uani 1 1 d . . . . .
H14 H 0.109430 0.451530 0.281934 0.041 Uiso 1 1 calc R U . . .
C15 C 0.11018(17) 0.50689(11) 0.38441(12) 0.0347(4) Uani 1 1 d . . . . .
H15 H 0.040712 0.482446 0.395708 0.042 Uiso 1 1 calc R U . . .
C16 C 0.16854(15) 0.55937(10) 0.43427(11) 0.0275(4) Uani 1 1 d . . . . .
H16 H 0.139664 0.571202 0.480068 0.033 Uiso 1 1 calc R U . . .
C17 C 0.33463(14) 0.65275(10) 0.46833(9) 0.0222(3) Uani 1 1 d . . . . .
H17 H 0.305555 0.666824 0.513503 0.027 Uiso 1 1 calc R U . . .
C18 C 0.43552(14) 0.68684(10) 0.45259(9) 0.0207(3) Uani 1 1 d . . . . .
H18 H 0.476702 0.723647 0.487135 0.025 Uiso 1 1 calc R U . . .
C19 C 0.31438(14) 0.57780(9) 0.34961(9) 0.0191(3) Uani 1 1 d . . . . .
C110 C 0.27238(14) 0.59662(9) 0.41834(9) 0.0209(3) Uani 1 1 d . . . . .
C111 C 0.72606(16) 0.84288(10) 0.39112(11) 0.0299(4) Uani 1 1 d . . . . .
H11A H 0.730768 0.863634 0.340322 0.045 Uiso 1 1 calc R U . . .
H11B H 0.794957 0.809665 0.408293 0.045 Uiso 1 1 calc R U . . .
H11C H 0.725259 0.885917 0.427153 0.045 Uiso 1 1 calc R U . . .
C112 C 0.51092(16) 0.84414(10) 0.36272(11) 0.0294(4) Uani 1 1 d . . . . .
H11D H 0.503839 0.883447 0.401614 0.044 Uiso 1 1 calc R U . . .
H11E H 0.440630 0.810678 0.355604 0.044 Uiso 1 1 calc R U . . .
H11F H 0.517345 0.869842 0.314336 0.044 Uiso 1 1 calc R U . . .
C113 C 0.77610(17) 0.59160(10) 0.40587(11) 0.0310(4) Uani 1 1 d . . . . .
H11G H 0.859049 0.586631 0.430588 0.046 Uiso 1 1 calc R U . . .
H11H H 0.770948 0.587143 0.350390 0.046 Uiso 1 1 calc R U . . .
H11I H 0.728991 0.550309 0.424183 0.046 Uiso 1 1 calc R U . . .
C114 C 0.74194(16) 0.68105(12) 0.50696(10) 0.0312(4) Uani 1 1 d . . . . .
H11J H 0.697806 0.641074 0.529704 0.047 Uiso 1 1 calc R U . . .
H11K H 0.710092 0.732395 0.516111 0.047 Uiso 1 1 calc R U . . .
H11L H 0.825863 0.678665 0.530190 0.047 Uiso 1 1 calc R U . . .
P2 P 0.99408(3) 0.79525(2) 0.26785(2) 0.01674(8) Uani 1 1 d . . . . .
O2 O 0.88374(9) 0.74641(6) 0.25795(6) 0.0208(2) Uani 1 1 d . . . . .
N21 N 0.98484(12) 0.88462(8) 0.23576(7) 0.0204(3) Uani 1 1 d . . . . .
N22 N 1.04269(12) 0.80503(8) 0.35978(7) 0.0204(3) Uani 1 1 d . . . . .
C21 C 1.10068(13) 0.74887(9) 0.21903(9) 0.0189(3) Uani 1 1 d . . . . .
C22 C 1.07191(14) 0.67992(9) 0.18142(9) 0.0207(3) Uani 1 1 d . . . . .
H22 H 0.994862 0.658699 0.179722 0.025 Uiso 1 1 calc R U . . .
C23 C 1.12574(16) 0.56975(10) 0.10456(10) 0.0265(3) Uani 1 1 d . . . . .
H23 H 1.047839 0.549232 0.100429 0.032 Uiso 1 1 calc R U . . .
C24 C 1.20912(17) 0.53139(10) 0.07134(10) 0.0299(4) Uani 1 1 d . . . . .
H24 H 1.188550 0.484528 0.044063 0.036 Uiso 1 1 calc R U . . .
C25 C 1.32508(17) 0.56113(11) 0.07746(10) 0.0305(4) Uani 1 1 d . . . . .
H25 H 1.382271 0.533730 0.054726 0.037 Uiso 1 1 calc R U . . .
C26 C 1.35641(15) 0.62903(11) 0.11576(9) 0.0265(4) Uani 1 1 d . . . . .
H26 H 1.434965 0.648326 0.119483 0.032 Uiso 1 1 calc R U . . .
C27 C 1.29950(14) 0.74226(10) 0.18875(9) 0.0230(3) Uani 1 1 d . . . . .
H27 H 1.376808 0.763526 0.191977 0.028 Uiso 1 1 calc R U . . .
C28 C 1.21645(14) 0.78082(10) 0.22145(9) 0.0220(3) Uani 1 1 d . . . . .
H28 H 1.235860 0.829274 0.245994 0.026 Uiso 1 1 calc R U . . .
C29 C 1.15563(14) 0.63997(9) 0.14508(9) 0.0207(3) Uani 1 1 d . . . . .
C210 C 1.27164(14) 0.67077(9) 0.15000(9) 0.0214(3) Uani 1 1 d . . . . .
C211 C 0.97563(15) 0.89928(10) 0.15345(9) 0.0242(3) Uani 1 1 d . . . . .
H21A H 0.891877 0.903081 0.130125 0.036 Uiso 1 1 calc R U . . .
H21B H 1.012824 0.856477 0.129809 0.036 Uiso 1 1 calc R U . . .
H21C H 1.016032 0.948050 0.145528 0.036 Uiso 1 1 calc R U . . .
C212 C 0.92497(16) 0.94438(9) 0.27441(10) 0.0253(3) Uani 1 1 d . . . . .
H21D H 0.963185 0.994746 0.270026 0.038 Uiso 1 1 calc R U . . .
H21E H 0.930355 0.930811 0.328479 0.038 Uiso 1 1 calc R U . . .
H21F H 0.841407 0.947475 0.250501 0.038 Uiso 1 1 calc R U . . .
C213 C 1.14776(16) 0.85152(12) 0.38814(10) 0.0318(4) Uani 1 1 d . . . . .
H21G H 1.139980 0.874132 0.437705 0.048 Uiso 1 1 calc R U . . .
H21H H 1.155399 0.893228 0.351718 0.048 Uiso 1 1 calc R U . . .
H21I H 1.218359 0.818385 0.394014 0.048 Uiso 1 1 calc R U . . .
C214 C 1.02074(16) 0.74436(11) 0.41335(10) 0.0304(4) Uani 1 1 d . . . . .
H21J H 1.088035 0.708365 0.421688 0.046 Uiso 1 1 calc R U . . .
H21K H 0.948429 0.715941 0.392179 0.046 Uiso 1 1 calc R U . . .
H21L H 1.011033 0.768125 0.462067 0.046 Uiso 1 1 calc R U . . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O2 Mn O1 105.06(5) . . ?
O2 Mn I1 112.22(3) . . ?
O1 Mn I1 108.17(3) . . ?
O2 Mn I2 107.10(3) . . ?
O1 Mn I2 105.36(3) . . ?
I1 Mn I2 117.981(9) . . ?
O1 P1 N11 118.33(7) . . ?
O1 P1 N12 108.41(7) . . ?
N11 P1 N12 104.95(7) . . ?
O1 P1 C11 108.31(7) . . ?
N11 P1 C11 105.48(7) . . ?
N12 P1 C11 111.31(7) . . ?
P1 O1 Mn 140.53(7) . . ?
C112 N11 C111 111.74(14) . . ?
C112 N11 P1 120.13(11) . . ?
C111 N11 P1 119.71(11) . . ?
C114 N12 C113 112.92(14) . . ?
C114 N12 P1 120.32(11) . . ?
C113 N12 P1 118.26(12) . . ?
C12 C11 C18 119.83(14) . . ?
C12 C11 P1 118.62(11) . . ?
C18 C11 P1 121.40(12) . . ?
C11 C12 C19 121.10(14) . . ?
C14 C13 C19 120.08(16) . . ?
C13 C14 C15 120.52(17) . . ?
C16 C15 C14 120.83(17) . . ?
C15 C16 C110 120.43(17) . . ?
C18 C17 C110 121.13(15) . . ?
C17 C18 C11 120.11(14) . . ?
C13 C19 C12 121.96(15) . . ?
C13 C19 C110 119.26(15) . . ?
C12 C19 C110 118.78(14) . . ?
C16 C110 C17 122.09(15) . . ?
C16 C110 C19 118.88(15) . . ?
C17 C110 C19 119.02(14) . . ?
O2 P2 N21 118.76(7) . . ?
O2 P2 N22 108.13(7) . . ?
N21 P2 N22 103.93(7) . . ?
O2 P2 C21 108.66(7) . . ?
N21 P2 C21 105.00(7) . . ?
N22 P2 C21 112.40(7) . . ?
P2 O2 Mn 153.53(8) . . ?
C212 N21 C211 112.54(13) . . ?
C212 N21 P2 120.23(11) . . ?
C211 N21 P2 119.80(11) . . ?
C213 N22 C214 112.85(14) . . ?
C213 N22 P2 121.34(11) . . ?
C214 N22 P2 120.44(12) . . ?
C22 C21 C28 119.49(14) . . ?
C22 C21 P2 119.43(12) . . ?
C28 C21 P2 121.03(12) . . ?
C21 C22 C29 120.97(15) . . ?
C24 C23 C29 120.15(17) . . ?
C23 C24 C25 120.36(17) . . ?
C26 C25 C24 120.85(16) . . ?
C25 C26 C210 120.20(17) . . ?
C28 C27 C210 120.78(15) . . ?
C27 C28 C21 120.53(15) . . ?
C210 C29 C23 119.54(15) . . ?
C210 C29 C22 119.14(14) . . ?
C23 C29 C22 121.32(15) . . ?
C29 C210 C27 119.04(14) . . ?
C29 C210 C26 118.87(15) . . ?
C27 C210 C26 122.09(15) . . ?
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
Mn O2 2.0259(11) . ?
Mn O1 2.0299(11) . ?
Mn I1 2.6814(2) . ?
Mn I2 2.6905(2) . ?
P1 O1 1.5042(11) . ?
P1 N11 1.6368(13) . ?
P1 N12 1.6478(14) . ?
P1 C11 1.7894(15) . ?
N11 C112 1.463(2) . ?
N11 C111 1.470(2) . ?
N12 C114 1.465(2) . ?
N12 C113 1.469(2) . ?
C11 C12 1.376(2) . ?
C11 C18 1.425(2) . ?
C12 C19 1.418(2) . ?
C13 C14 1.370(3) . ?
C13 C19 1.418(2) . ?
C14 C15 1.409(3) . ?
C15 C16 1.359(3) . ?
C16 C110 1.420(2) . ?
C17 C18 1.365(2) . ?
C17 C110 1.420(2) . ?
C19 C110 1.422(2) . ?
P2 O2 1.5023(11) . ?
P2 N21 1.6379(14) . ?
P2 N22 1.6422(13) . ?
P2 C21 1.7977(16) . ?
N21 C212 1.469(2) . ?
N21 C211 1.469(2) . ?
N22 C213 1.461(2) . ?
N22 C214 1.463(2) . ?
C21 C22 1.375(2) . ?
C21 C28 1.428(2) . ?
C22 C29 1.419(2) . ?
C23 C24 1.372(2) . ?
C23 C29 1.419(2) . ?
C24 C25 1.409(3) . ?
C25 C26 1.369(3) . ?
C26 C210 1.423(2) . ?
C27 C28 1.366(2) . ?
C27 C210 1.420(2) . ?
C29 C210 1.418(2) . ?
