#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:48:20 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706655.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_7706655
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 Br2 Mn N4 O2 P2'
_chemical_formula_sum            'C28 H38 Br2 Mn N4 O2 P2'
_chemical_formula_weight         739.32
_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                 97.1810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3369(4)
_cell_length_b                   16.9218(5)
_cell_length_c                   17.2939(6)
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.37
_cell_volume                     3291.65(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows 2014/1 (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  0.0363
_diffrn_reflns_av_unetI/netI     0.0184
_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       -15
_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            77021
_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         28.298
_diffrn_reflns_theta_min         2.366
_exptl_absorpt_coefficient_mu    2.956
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         8169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²+2.0720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7498
_reflns_number_total             8169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00123j3.cif
_cod_data_source_block           MnBrNaphtaphosforamide
_cod_depositor_comments
'Adding full bibliography for 7706655--7706657.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706655
_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   0.534
_shelx_estimated_absorpt_t_max   0.714
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 0.71509(2) 0.71329(2) 0.19824(2) 0.01488(5) Uani 1 1 d . . . . .
Br1 Br 0.74165(2) 0.59933(2) 0.11236(2) 0.02685(4) Uani 1 1 d . . . . .
Br2 Br 0.61466(2) 0.83448(2) 0.14237(2) 0.03035(5) Uani 1 1 d . . . . .
P1 P 0.59927(3) 0.70131(2) 0.36455(2) 0.01568(7) Uani 1 1 d . . . . .
O1 O 0.61364(9) 0.67936(6) 0.28207(6) 0.0193(2) Uani 1 1 d . . . . .
N11 N 0.59819(11) 0.79503(7) 0.38805(7) 0.0197(2) Uani 1 1 d . . . . .
N12 N 0.71146(11) 0.66340(7) 0.42241(7) 0.0195(2) Uani 1 1 d . . . . .
C11 C 0.45999(12) 0.66320(8) 0.38650(8) 0.0166(3) Uani 1 1 d . . . . .
C12 C 0.40092(12) 0.60899(8) 0.33650(8) 0.0167(3) Uani 1 1 d . . . . .
H12 H 0.430998 0.596455 0.289120 0.020 Uiso 1 1 calc R U . . .
C13 C 0.23485(14) 0.51462(9) 0.30450(9) 0.0228(3) Uani 1 1 d . . . . .
H13 H 0.263815 0.500874 0.257061 0.027 Uiso 1 1 calc R U . . .
C14 C 0.13405(15) 0.47933(10) 0.32440(10) 0.0281(3) Uani 1 1 d . . . . .
H14 H 0.093708 0.441044 0.290667 0.034 Uiso 1 1 calc R U . . .
C15 C 0.08971(14) 0.49934(10) 0.39447(10) 0.0273(3) Uani 1 1 d . . . . .
H15 H 0.019602 0.474551 0.407444 0.033 Uiso 1 1 calc R U . . .
C16 C 0.14658(13) 0.55395(9) 0.44379(9) 0.0231(3) Uani 1 1 d . . . . .
H16 H 0.115990 0.566879 0.490898 0.028 Uiso 1 1 calc R U . . .
C17 C 0.31190(13) 0.64939(9) 0.47486(8) 0.0195(3) Uani 1 1 d . . . . .
H17 H 0.280993 0.664308 0.521324 0.023 Uiso 1 1 calc R U . . .
C18 C 0.41407(13) 0.68375(9) 0.45670(8) 0.0199(3) Uani 1 1 d . . . . .
H18 H 0.454513 0.721458 0.491068 0.024 Uiso 1 1 calc R U . . .
C19 C 0.29591(12) 0.57156(8) 0.35456(8) 0.0171(3) Uani 1 1 d . . . . .
C110 C 0.25133(12) 0.59159(8) 0.42505(8) 0.0178(3) Uani 1 1 d . . . . .
C111 C 0.70717(15) 0.84218(10) 0.39058(11) 0.0292(4) Uani 1 1 d . . . . .
H11A H 0.714003 0.863237 0.338540 0.044 Uiso 1 1 calc R U . . .
H11B H 0.776192 0.808797 0.407587 0.044 Uiso 1 1 calc R U . . .
H11C H 0.704124 0.886018 0.427313 0.044 Uiso 1 1 calc R U . . .
C112 C 0.49198(15) 0.84286(10) 0.36596(11) 0.0299(4) Uani 1 1 d . . . . .
H11D H 0.484335 0.882271 0.406554 0.045 Uiso 1 1 calc R U . . .
H11E H 0.421657 0.808671 0.360005 0.045 Uiso 1 1 calc R U . . .
H11F H 0.498728 0.869715 0.316494 0.045 Uiso 1 1 calc R U . . .
C113 C 0.75945(15) 0.58709(10) 0.40142(10) 0.0279(3) Uani 1 1 d . . . . .
H11G H 0.842631 0.582746 0.424543 0.042 Uiso 1 1 calc R U . . .
H11H H 0.754726 0.583140 0.344578 0.042 Uiso 1 1 calc R U . . .
H11I H 0.713098 0.544314 0.421085 0.042 Uiso 1 1 calc R U . . .
C114 C 0.72179(15) 0.67582(11) 0.50697(9) 0.0288(3) Uani 1 1 d . . . . .
H11J H 0.677564 0.634468 0.530672 0.043 Uiso 1 1 calc R U . . .
H11K H 0.688999 0.727669 0.517781 0.043 Uiso 1 1 calc R U . . .
H11L H 0.805710 0.673606 0.528925 0.043 Uiso 1 1 calc R U . . .
P2 P 0.98383(3) 0.79570(2) 0.27110(2) 0.01599(7) Uani 1 1 d . . . . .
O2 O 0.87245(9) 0.74692(6) 0.25959(6) 0.0208(2) Uani 1 1 d . . . . .
N21 N 0.97790(11) 0.88742(7) 0.24007(7) 0.0188(2) Uani 1 1 d . . . . .
N22 N 1.02653(11) 0.80367(7) 0.36490(7) 0.0198(2) Uani 1 1 d . . . . .
C21 C 1.09459(12) 0.74916(8) 0.22053(8) 0.0179(3) Uani 1 1 d . . . . .
C22 C 1.06804(13) 0.67868(8) 0.18236(9) 0.0189(3) Uani 1 1 d . . . . .
H22 H 0.990709 0.656717 0.181151 0.023 Uiso 1 1 calc R U . . .
C23 C 1.12808(15) 0.56682(9) 0.10338(9) 0.0241(3) Uani 1 1 d . . . . .
H23 H 1.050215 0.545278 0.099947 0.029 Uiso 1 1 calc R U . . .
C24 C 1.21398(16) 0.52864(10) 0.06837(10) 0.0282(3) Uani 1 1 d . . . . .
H24 H 1.195134 0.481065 0.040366 0.034 Uiso 1 1 calc R U . . .
C25 C 1.33019(16) 0.55965(10) 0.07374(10) 0.0293(4) Uani 1 1 d . . . . .
H25 H 1.389347 0.532228 0.050004 0.035 Uiso 1 1 calc R U . . .
C26 C 1.35880(14) 0.62887(10) 0.11276(9) 0.0256(3) Uani 1 1 d . . . . .
H26 H 1.437322 0.649218 0.115581 0.031 Uiso 1 1 calc R U . . .
C27 C 1.29674(13) 0.74320(9) 0.18852(9) 0.0213(3) Uani 1 1 d . . . . .
H27 H 1.374228 0.765242 0.191344 0.026 Uiso 1 1 calc R U . . .
C28 C 1.21074(13) 0.78192(9) 0.22247(9) 0.0204(3) Uani 1 1 d . . . . .
H28 H 1.228558 0.831173 0.247609 0.025 Uiso 1 1 calc R U . . .
C29 C 1.15496(13) 0.63857(8) 0.14485(8) 0.0192(3) Uani 1 1 d . . . . .
C210 C 1.27155(13) 0.67036(9) 0.14906(9) 0.0197(3) Uani 1 1 d . . . . .
C211 C 0.96851(15) 0.90220(9) 0.15585(9) 0.0238(3) Uani 1 1 d . . . . .
H21A H 0.884500 0.905782 0.134354 0.036 Uiso 1 1 calc R U . . .
H21B H 1.006097 0.858739 0.130550 0.036 Uiso 1 1 calc R U . . .
H21C H 1.008655 0.951928 0.146438 0.036 Uiso 1 1 calc R U . . .
C212 C 0.91512(15) 0.94766(9) 0.28075(10) 0.0246(3) Uani 1 1 d . . . . .
H21D H 0.951842 0.999412 0.274978 0.037 Uiso 1 1 calc R U . . .
H21E H 0.920260 0.934197 0.336181 0.037 Uiso 1 1 calc R U . . .
H21F H 0.831462 0.949504 0.258170 0.037 Uiso 1 1 calc R U . . .
C213 C 1.13200(15) 0.84940(11) 0.39467(10) 0.0297(4) Uani 1 1 d . . . . .
H21G H 1.121352 0.871729 0.445627 0.044 Uiso 1 1 calc R U . . .
H21H H 1.143412 0.892287 0.358256 0.044 Uiso 1 1 calc R U . . .
H21I H 1.201891 0.814825 0.400083 0.044 Uiso 1 1 calc R U . . .
C214 C 1.00066(15) 0.74064(11) 0.41824(11) 0.0306(4) Uani 1 1 d . . . . .
H21J H 1.068172 0.704115 0.426173 0.046 Uiso 1 1 calc R U . . .
H21K H 0.929388 0.711913 0.395902 0.046 Uiso 1 1 calc R U . . .
H21L H 0.987101 0.763693 0.468360 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'
Mn Mn 0.3368 0.7283 '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'
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 104.05(4) . . ?
O2 Mn Br1 111.43(3) . . ?
O1 Mn Br1 109.18(3) . . ?
O2 Mn Br2 107.51(3) . . ?
O1 Mn Br2 103.71(3) . . ?
Br1 Mn Br2 119.633(10) . . ?
O1 P1 N11 118.69(6) . . ?
O1 P1 N12 108.26(6) . . ?
N11 P1 N12 104.81(7) . . ?
O1 P1 C11 108.40(6) . . ?
N11 P1 C11 105.20(7) . . ?
N12 P1 C11 111.45(7) . . ?
P1 O1 Mn 137.91(6) . . ?
C112 N11 C111 111.71(13) . . ?
C112 N11 P1 120.19(11) . . ?
C111 N11 P1 120.12(10) . . ?
C113 N12 C114 112.79(13) . . ?
C113 N12 P1 118.39(11) . . ?
C114 N12 P1 120.60(11) . . ?
C12 C11 C18 119.88(13) . . ?
C12 C11 P1 118.68(11) . . ?
C18 C11 P1 121.30(11) . . ?
C11 C12 C19 121.04(13) . . ?
C14 C13 C19 120.13(15) . . ?
C13 C14 C15 120.60(15) . . ?
C16 C15 C14 120.58(15) . . ?
C15 C16 C110 120.31(15) . . ?
C18 C17 C110 120.81(13) . . ?
C17 C18 C11 120.20(14) . . ?
C13 C19 C12 121.94(13) . . ?
C13 C19 C110 119.24(13) . . ?
C12 C19 C110 118.82(13) . . ?
C19 C110 C16 119.14(14) . . ?
C19 C110 C17 119.23(13) . . ?
C16 C110 C17 121.63(14) . . ?
O2 P2 N22 108.42(6) . . ?
O2 P2 N21 118.53(6) . . ?
N22 P2 N21 103.93(6) . . ?
O2 P2 C21 108.76(6) . . ?
N22 P2 C21 112.29(7) . . ?
N21 P2 C21 104.93(7) . . ?
P2 O2 Mn 152.77(7) . . ?
C211 N21 C212 112.13(12) . . ?
C211 N21 P2 118.71(10) . . ?
C212 N21 P2 120.09(10) . . ?
C213 N22 C214 112.52(13) . . ?
C213 N22 P2 121.27(11) . . ?
C214 N22 P2 120.40(11) . . ?
C22 C21 C28 119.59(13) . . ?
C22 C21 P2 119.20(11) . . ?
C28 C21 P2 121.15(11) . . ?
C21 C22 C29 120.69(13) . . ?
C24 C23 C29 120.34(15) . . ?
C23 C24 C25 120.32(15) . . ?
C26 C25 C24 120.81(15) . . ?
C25 C26 C210 120.31(15) . . ?
C28 C27 C210 120.73(14) . . ?
C27 C28 C21 120.67(14) . . ?
C22 C29 C210 119.38(13) . . ?
C22 C29 C23 121.41(14) . . ?
C210 C29 C23 119.21(14) . . ?
C29 C210 C27 118.89(13) . . ?
C29 C210 C26 119.00(14) . . ?
C27 C210 C26 122.10(14) . . ?
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 2.0393(10) . ?
Mn O1 2.0423(10) . ?
Mn Br1 2.4753(3) . ?
Mn Br2 2.4820(3) . ?
P1 O1 1.5024(10) . ?
P1 N11 1.6375(13) . ?
P1 N12 1.6468(13) . ?
P1 C11 1.7898(14) . ?
N11 C112 1.462(2) . ?
N11 C111 1.4668(19) . ?
N12 C113 1.465(2) . ?
N12 C114 1.468(2) . ?
C11 C12 1.376(2) . ?
C11 C18 1.423(2) . ?
C12 C19 1.417(2) . ?
C13 C14 1.371(2) . ?
C13 C19 1.417(2) . ?
C14 C15 1.410(2) . ?
C15 C16 1.364(2) . ?
C16 C110 1.420(2) . ?
C17 C18 1.367(2) . ?
C17 C110 1.422(2) . ?
C19 C110 1.418(2) . ?
P2 O2 1.5009(10) . ?
P2 N22 1.6395(13) . ?
P2 N21 1.6408(13) . ?
P2 C21 1.7990(15) . ?
N21 C211 1.4685(19) . ?
N21 C212 1.4717(18) . ?
N22 C213 1.4628(19) . ?
N22 C214 1.464(2) . ?
C21 C22 1.378(2) . ?
C21 C28 1.425(2) . ?
C22 C29 1.419(2) . ?
C23 C24 1.371(2) . ?
C23 C29 1.424(2) . ?
C24 C25 1.410(3) . ?
C25 C26 1.370(2) . ?
C26 C210 1.421(2) . ?
C27 C28 1.367(2) . ?
C27 C210 1.421(2) . ?
C29 C210 1.420(2) . ?
