#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:35:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/26/7122619.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_7122619
loop_
_publ_author_name
'Wu, Yue'
'Zhang, Xu'
'Zhang, Yun-Qin'
'Yang, Ming'
'Chen, Zhong-Ning'
_publ_section_title
;
 Achievement of ligand-field induced thermochromic luminescence via
 two-step single-crystal to single-crystal transformations.
;
_journal_issue                   99
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13961
_journal_page_last               13964
_journal_paper_doi               10.1039/c8cc08665f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C29 H23 Br2 Mn N O2 P2'
_chemical_formula_weight         694.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                84.230(8)
_cell_angle_beta                 67.331(7)
_cell_angle_gamma                81.688(8)
_cell_formula_units_Z            2
_cell_length_a                   10.449(3)
_cell_length_b                   12.532(3)
_cell_length_c                   12.846(3)
_cell_measurement_reflns_used    6973
_cell_measurement_temperature    480(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.32
_cell_volume                     1534.0(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      480(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0865
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25237
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.200
_exptl_absorpt_coefficient_mu    3.165
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1253P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2731
_reflns_number_total             5237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08665f2.cif
_cod_data_source_block           480_K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7122609--7122621.cif.
;
_cod_original_cell_volume        1534.0(6)
_cod_database_code               7122619
_shelx_shelxl_version_number     2016/6
_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   0.364
_shelx_estimated_absorpt_t_max   0.743
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Br1 Br 1.15022(9) -0.02062(6) 0.21136(6) 0.1143(3) Uani 1 1 d . .
Br2 Br 1.14049(13) 0.15420(7) -0.07840(7) 0.1543(5) Uani 1 1 d . .
Mn1 Mn 1.06349(9) 0.14407(7) 0.12719(7) 0.0791(3) Uani 1 1 d . .
P2 P 0.22688(16) 0.30967(11) 0.22080(13) 0.0772(4) Uani 1 1 d . .
P1 P 0.71331(17) 0.23275(15) 0.26830(16) 0.0924(5) Uani 1 1 d . .
O1 O 0.8601(5) 0.1847(5) 0.2066(5) 0.137(2) Uani 1 1 d . .
N1 N 0.4789(4) 0.2554(3) 0.2272(4) 0.0704(11) Uani 1 1 d . .
O2 O 0.1380(5) 0.2685(4) 0.1689(4) 0.1104(15) Uani 1 1 d . .
C1 C 0.6080(6) 0.2017(4) 0.1958(5) 0.0715(14) Uani 1 1 d . .
C4 C 0.4424(7) 0.1678(5) 0.0857(5) 0.0913(18) Uani 1 1 d . .
H4A H 0.384997 0.159602 0.047610 0.110 Uiso 1 1 calc R U
C5 C 0.3994(6) 0.2375(4) 0.1728(4) 0.0689(13) Uani 1 1 d . .
C2 C 0.6563(7) 0.1285(5) 0.1127(6) 0.098(2) Uani 1 1 d . .
H2B H 0.745169 0.091059 0.094118 0.117 Uiso 1 1 calc R U
C24 C 0.2410(8) 0.4496(5) 0.1827(6) 0.0950(19) Uani 1 1 d . .
C6 C 0.6424(9) 0.1833(6) 0.4119(7) 0.105(2) Uani 1 1 d . .
C3 C 0.5735(8) 0.1109(6) 0.0574(7) 0.110(2) Uani 1 1 d . .
H3A H 0.605061 0.061193 0.001294 0.132 Uiso 1 1 calc R U
C18 C 0.6992(7) 0.3765(6) 0.2652(7) 0.0998(19) Uani 1 1 d . .
C11 C 0.5046(10) 0.1739(7) 0.4734(7) 0.131(3) Uani 1 1 d . .
H11A H 0.439745 0.193605 0.439610 0.157 Uiso 1 1 calc R U
C12 C 0.1616(7) 0.2901(6) 0.3702(6) 0.100(2) Uani 1 1 d . .
C9 C 0.549(2) 0.1088(10) 0.6338(11) 0.193(6) Uani 1 1 d . .
H9A H 0.518576 0.083845 0.709065 0.232 Uiso 1 1 calc R U
C29 C 0.1341(11) 0.5097(7) 0.1590(7) 0.139(3) Uani 1 1 d . .
H29A H 0.061040 0.476184 0.157539 0.167 Uiso 1 1 calc R U
C10 C 0.4605(13) 0.1361(9) 0.5829(8) 0.159(4) Uani 1 1 d . .
H10A H 0.366273 0.129420 0.622558 0.191 Uiso 1 1 calc R U
C25 C 0.3475(12) 0.4997(7) 0.1797(13) 0.202(6) Uani 1 1 d . .
H25A H 0.421986 0.460493 0.194246 0.243 Uiso 1 1 calc R U
C19 C 0.7626(13) 0.4324(9) 0.1683(9) 0.170(4) Uani 1 1 d . .
H19A H 0.812924 0.395473 0.102773 0.205 Uiso 1 1 calc R U
C15 C 0.0670(17) 0.2453(15) 0.5971(10) 0.219(7) Uani 1 1 d . .
H15A H 0.019379 0.232350 0.674093 0.263 Uiso 1 1 calc R U
C22 C 0.604(3) 0.5483(13) 0.3407(14) 0.378(18) Uani 1 1 d . .
H22A H 0.540577 0.587325 0.400966 0.454 Uiso 1 1 calc R U
C26 C 0.3462(18) 0.6103(9) 0.1548(19) 0.292(12) Uani 1 1 d . .
H26A H 0.418612 0.645586 0.154933 0.350 Uiso 1 1 calc R U
C16 C 0.0996(14) 0.1672(11) 0.5320(10) 0.182(5) Uani 1 1 d . .
H16A H 0.090466 0.096612 0.561534 0.219 Uiso 1 1 calc R U
C17 C 0.1485(11) 0.1894(8) 0.4169(7) 0.153(4) Uani 1 1 d . .
H17A H 0.173547 0.132141 0.369441 0.183 Uiso 1 1 calc R U
C8 C 0.684(2) 0.1175(17) 0.5752(15) 0.261(10) Uani 1 1 d . .
H8A H 0.748040 0.096720 0.609821 0.313 Uiso 1 1 calc R U
C7 C 0.7302(13) 0.1558(14) 0.4671(12) 0.241(8) Uani 1 1 d . .
H7A H 0.824510 0.163545 0.429452 0.290 Uiso 1 1 calc R U
C14 C 0.100(3) 0.3487(14) 0.5577(13) 0.320(14) Uani 1 1 d . .
H14A H 0.094196 0.399984 0.607230 0.384 Uiso 1 1 calc R U
C13 C 0.1421(18) 0.3746(9) 0.4403(9) 0.224(7) Uani 1 1 d . .
H13A H 0.156209 0.444763 0.410939 0.269 Uiso 1 1 calc R U
C23 C 0.617(2) 0.4376(10) 0.3469(12) 0.286(11) Uani 1 1 d . .
H23A H 0.562253 0.403597 0.414031 0.344 Uiso 1 1 calc R U
C20 C 0.7543(16) 0.5430(11) 0.1640(13) 0.182(5) Uani 1 1 d . .
H20A H 0.802999 0.579282 0.096538 0.218 Uiso 1 1 calc R U
C21 C 0.681(2) 0.5972(10) 0.2510(16) 0.221(7) Uani 1 1 d . .
H21A H 0.683725 0.671216 0.248971 0.265 Uiso 1 1 calc R U
C28 C 0.1345(18) 0.6204(10) 0.1372(9) 0.184(6) Uani 1 1 d . .
H28A H 0.059113 0.662603 0.126761 0.221 Uiso 1 1 calc R U
C27 C 0.244(2) 0.6642(10) 0.1315(12) 0.208(8) Uani 1 1 d . .
H27A H 0.249141 0.737047 0.109785 0.249 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
O1 Mn1 O2 99.7(2) . 1_655
O1 Mn1 Br2 113.88(19) . .
O2 Mn1 Br2 106.65(15) 1_655 .
O1 Mn1 Br1 112.5(2) . .
O2 Mn1 Br1 106.15(13) 1_655 .
Br2 Mn1 Br1 116.13(4) . .
O2 P2 C12 112.7(3) . .
O2 P2 C24 110.0(3) . .
C12 P2 C24 109.5(3) . .
O2 P2 C5 110.8(3) . .
C12 P2 C5 105.1(3) . .
C24 P2 C5 108.5(3) . .
O1 P1 C18 111.7(3) . .
O1 P1 C6 113.1(4) . .
C18 P1 C6 108.6(4) . .
O1 P1 C1 108.1(3) . .
C18 P1 C1 105.9(3) . .
C6 P1 C1 109.2(3) . .
P1 O1 Mn1 170.7(4) . .
C5 N1 C1 117.6(5) . .
P2 O2 Mn1 150.7(3) . 1_455
N1 C1 C2 121.9(5) . .
N1 C1 P1 115.8(4) . .
C2 C1 P1 122.2(5) . .
C3 C4 C5 117.6(6) . .
C3 C4 H4A 121.2 . .
C5 C4 H4A 121.2 . .
N1 C5 C4 123.7(5) . .
N1 C5 P2 115.4(4) . .
C4 C5 P2 120.9(5) . .
C1 C2 C3 119.8(6) . .
C1 C2 H2B 120.1 . .
C3 C2 H2B 120.1 . .
C25 C24 C29 118.4(8) . .
C25 C24 P2 123.7(6) . .
C29 C24 P2 117.8(7) . .
C11 C6 C7 116.2(9) . .
C11 C6 P1 125.6(5) . .
C7 C6 P1 118.2(8) . .
C4 C3 C2 119.2(6) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C23 C18 C19 113.4(9) . .
C23 C18 P1 125.8(8) . .
C19 C18 P1 120.2(7) . .
C10 C11 C6 121.2(9) . .
C10 C11 H11A 119.4 . .
C6 C11 H11A 119.4 . .
C17 C12 C13 118.5(8) . .
C17 C12 P2 119.2(6) . .
C13 C12 P2 121.6(7) . .
C10 C9 C8 118.7(13) . .
C10 C9 H9A 120.7 . .
C8 C9 H9A 120.7 . .
C24 C29 C28 120.2(11) . .
C24 C29 H29A 119.9 . .
C28 C29 H29A 119.9 . .
C9 C10 C11 121.0(12) . .
C9 C10 H10A 119.5 . .
C11 C10 H10A 119.5 . .
C24 C25 C26 119.8(12) . .
C24 C25 H25A 120.1 . .
C26 C25 H25A 120.1 . .
C18 C19 C20 121.2(11) . .
C18 C19 H19A 119.4 . .
C20 C19 H19A 119.4 . .
C16 C15 C14 122.6(12) . .
C16 C15 H15A 118.7 . .
C14 C15 H15A 118.7 . .
C21 C22 C23 119.1(14) . .
C21 C22 H22A 120.4 . .
C23 C22 H22A 120.4 . .
C27 C26 C25 120.0(16) . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C15 C16 C17 118.7(11) . .
C15 C16 H16A 120.7 . .
C17 C16 H16A 120.7 . .
C12 C17 C16 122.9(10) . .
C12 C17 H17A 118.6 . .
C16 C17 H17A 118.6 . .
C9 C8 C7 121.4(12) . .
C9 C8 H8A 119.3 . .
C7 C8 H8A 119.3 . .
C6 C7 C8 121.4(13) . .
C6 C7 H7A 119.3 . .
C8 C7 H7A 119.3 . .
C15 C14 C13 118.5(14) . .
C15 C14 H14A 120.7 . .
C13 C14 H14A 120.7 . .
C12 C13 C14 117.2(12) . .
C12 C13 H13A 121.4 . .
C14 C13 H13A 121.4 . .
C18 C23 C22 124.6(12) . .
C18 C23 H23A 117.7 . .
C22 C23 H23A 117.7 . .
C21 C20 C19 121.4(12) . .
C21 C20 H20A 119.3 . .
C19 C20 H20A 119.3 . .
C20 C21 C22 119.3(13) . .
C20 C21 H21A 120.4 . .
C22 C21 H21A 120.4 . .
C27 C28 C29 118.3(13) . .
C27 C28 H28A 120.8 . .
C29 C28 H28A 120.8 . .
C26 C27 C28 122.9(13) . .
C26 C27 H27A 118.6 . .
C28 C27 H27A 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Mn1 2.4526(11) .
Br2 Mn1 2.4418(13) .
Mn1 O1 1.984(5) .
Mn1 O2 2.041(4) 1_655
P2 O2 1.503(4) .
P2 C12 1.776(7) .
P2 C24 1.784(7) .
P2 C5 1.798(6) .
P1 O1 1.495(5) .
P1 C18 1.784(8) .
P1 C6 1.785(8) .
P1 C1 1.793(6) .
N1 C5 1.327(6) .
N1 C1 1.346(7) .
C1 C2 1.372(8) .
C4 C3 1.379(9) .
C4 C5 1.382(8) .
C4 H4A 0.9300 .
C2 C3 1.365(9) .
C2 H2B 0.9300 .
C24 C25 1.340(11) .
C24 C29 1.372(10) .
C6 C11 1.366(10) .
C6 C7 1.350(11) .
C3 H3A 0.9300 .
C18 C23 1.306(13) .
C18 C19 1.342(12) .
C11 C10 1.358(11) .
C11 H11A 0.9300 .
C12 C17 1.344(10) .
C12 C13 1.400(12) .
C9 C10 1.318(16) .
C9 C8 1.332(19) .
C9 H9A 0.9300 .
C29 C28 1.387(15) .
C29 H29A 0.9300 .
C10 H10A 0.9300 .
C25 C26 1.391(14) .
C25 H25A 0.9300 .
C19 C20 1.373(15) .
C19 H19A 0.9300 .
C15 C16 1.273(15) .
C15 C14 1.38(2) .
C15 H15A 0.9300 .
C22 C21 1.279(18) .
C22 C23 1.372(18) .
C22 H22A 0.9300 .
C26 C27 1.29(2) .
C26 H26A 0.9300 .
C16 C17 1.379(13) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C8 C7 1.345(19) .
C8 H8A 0.9300 .
C7 H7A 0.9300 .
C14 C13 1.416(19) .
C14 H14A 0.9300 .
C13 H13A 0.9300 .
C23 H23A 0.9300 .
C20 C21 1.280(16) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C28 C27 1.318(19) .
C28 H28A 0.9300 .
C27 H27A 0.9300 .
