Cerium-carbon dative interactions supported by carbodiphosphorane.
Su, Wei; Pan, Sudip; Sun, Xiong; Zhao, Lili; Frenking, Gernot; Zhu, Congqing; Dalton transactions (Cambridge, England : 2003) 48 (2019) 16108–16114; doi:10.1039/c9dt03770e

data_7701303
_publ_section_title
;
 Cerium-carbon dative interactions supported by carbodiphosphorane.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16108
_journal_page_last               16114
_journal_paper_doi               10.1039/c9dt03770e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C70 H56 Br Ce N4 P4, 2(C24 H20 B)'
_chemical_formula_sum            'C118 H96 B2 Br Ce N4 P4'
_chemical_formula_weight         1935.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-06-10 deposited with the CCDC.    2019-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.349(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1745(11)
_cell_length_b                   29.9779(17)
_cell_length_c                   19.4419(13)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    153
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.28
_cell_volume                     9652.7(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      153.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            141612
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.195
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.5951.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             3980
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
TITL 1_a              P 1 21/c 1   R = 0.12
CELL   17.1745   29.9779   19.4419     90.00    105.35     90.00
SPGR P21/c
C101 0.908 0.538 0.967 !      10.40 eA-3
C102 0.017 0.032 0.487 !       5.40 eA-3
Q103 0.403 0.350 0.433 !       2.28 eA-3
C104 0.043 0.986 0.514 !       1.96 eA-3
Q105 0.747 0.647 0.706 !       1.92 eA-3
Q106 0.271 0.329 0.497 !       1.79 eA-3
Q107 0.983 0.988 0.561 !       1.67 eA-3
Q108 0.756 0.617 0.782 !       1.67 eA-3
Q109 0.032 0.969 0.457 !       1.57 eA-3
Q110 0.036 0.109 0.591 !       1.53 eA-3
Q111 0.595 0.406 0.281 !       1.42 eA-3
Q112 0.909 0.851 0.550 !       1.40 eA-3
Q113 0.314 0.594 0.544 !       1.37 eA-3
Q114 0.077 0.072 0.465 !       1.35 eA-3
Q115 0.033 0.898 0.169 !       1.32 eA-3
Q116 0.338 0.007 0.548 !       1.31 eA-3
Q117 0.622 0.670 0.502 !       1.30 eA-3
Q118 0.341 0.405 0.157 !       1.30 eA-3
Q119 0.562 0.017 0.986 !       1.29 eA-3
Q120 0.730 0.977 0.795 !       1.28 eA-3
Q121 0.029 0.563 0.953 !       1.27 eA-3
Q122 0.325 0.188 0.153 !       1.27 eA-3
Q123 1.002 0.930 0.534 !       1.27 eA-3
Q124 0.812 0.237 0.513 !       1.26 eA-3
Q125 0.595 0.913 0.245 !       1.26 eA-3
Q126 0.423 0.396 0.684 !       1.25 eA-3
Q127 0.514 0.563 0.173 !       1.25 eA-3
C128 0.283 0.148 0.002 !       1.25 eA-3
Q129 0.223 0.597 0.939 !       1.25 eA-3
Q130 0.390 0.159 0.561 !       1.24 eA-3
Q131 0.063 0.266 0.564 !       1.24 eA-3
Q132 0.074 0.220 0.915 !       1.23 eA-3
Q133 0.938 0.412 0.018 !       1.23 eA-3
Q134 0.712 0.869 0.165 !       1.23 eA-3
Q135 0.784 0.946 0.341 !       1.23 eA-3
Q136 0.985 0.883 0.014 !       1.22 eA-3
Q137 0.096 0.966 0.531 !       1.21 eA-3
Q138 0.984 0.026 0.428 !       1.21 eA-3
Q139 0.940 0.999 0.341 !       1.21 eA-3
Q140 0.809 0.655 0.672 !       1.21 eA-3
Q141 0.748 0.603 0.310 !       1.20 eA-3
Q142 0.561 0.889 0.266 !       1.20 eA-3
Q143 0.277 0.673 0.048 !       1.20 eA-3
Q144 0.720 0.944 0.425 !       1.19 eA-3
Q145 0.806 0.092 0.823 !       1.19 eA-3
Q146 0.300 0.958 0.561 !       1.19 eA-3
Q147 0.628 0.470 0.517 !       1.18 eA-3
Q148 1.001 0.711 0.670 !       1.17 eA-3
Q149 0.753 0.322 0.296 !       1.17 eA-3
Q150 0.734 0.021 0.748 !       1.17 eA-3
Q151 0.952 0.009 0.907 !       1.16 eA-3
Q152 0.609 0.415 0.798 !       1.16 eA-3
Q153 0.518 0.578 0.499 !       1.15 eA-3
Q154 0.777 0.690 0.964 !       1.15 eA-3
Q155 0.982 0.976 0.158 !       1.15 eA-3
Q156 0.843 0.524 0.078 !       1.15 eA-3
Q157 0.482 0.585 0.890 !       1.14 eA-3
Q158 0.310 0.360 0.298 !       1.13 eA-3
Q159 0.934 0.454 0.160 !       1.13 eA-3
Q160 0.857 0.688 0.813 !       1.13 eA-3
Q161 0.778 0.852 0.301 !       1.13 eA-3
Q162 0.932 0.924 0.469 !       1.13 eA-3
Q163 0.033 0.385 0.283 !       1.12 eA-3
Q164 0.610 0.166 0.690 !       1.12 eA-3
Q165 0.591 0.948 0.172 !       1.12 eA-3
Q166 0.235 0.382 0.409 !       1.11 eA-3
Q167 0.235 0.116 0.903 !       1.11 eA-3
Q168 0.607 0.734 0.019 !       1.11 eA-3
Q169 0.906 0.874 0.247 !       1.11 eA-3
Q170 0.249 0.951 0.081 !       1.10 eA-3
Q171 0.377 0.836 0.470 !       1.10 eA-3
Q172 0.280 0.162 0.547 !       1.10 eA-3
Q173 0.842 0.531 0.922 !       1.10 eA-3
Q174 0.264 0.219 0.814 !       1.10 eA-3
Q175 0.906 0.157 0.061 !       1.10 eA-3
Q176 0.670 0.845 0.028 !       1.09 eA-3
Q177 0.860 0.650 0.354 !       1.09 eA-3
Q178 0.263 0.141 0.658 !       1.09 eA-3
Q179 0.736 0.849 0.062 !       1.08 eA-3
Q180 0.388 0.843 0.890 !       1.08 eA-3
Q181 0.406 0.163 0.029 !       1.08 eA-3
Q182 0.707 0.734 0.264 !       1.08 eA-3
Q183 0.779 0.055 0.971 !       1.07 eA-3
Q184 0.558 0.952 0.621 !       1.07 eA-3
Q185 0.912 0.899 0.283 !       1.07 eA-3
Q186 0.330 0.218 0.469 !       1.07 eA-3
Q187 0.761 0.476 0.939 !       1.07 eA-3
Q188 0.531 0.420 0.861 !       1.07 eA-3
Q189 0.717 0.491 0.279 !       1.07 eA-3
Q190 0.371 0.305 0.360 !       1.07 eA-3
Q191 0.424 0.885 0.965 !       1.07 eA-3
Q192 0.189 0.561 0.136 !       1.07 eA-3
Q193 0.560 0.508 0.906 !       1.06 eA-3
Q194 0.648 0.648 0.470 !       1.06 eA-3
Q195 0.250 0.335 0.223 !       1.06 eA-3
Q196 0.765 0.710 0.546 !       1.06 eA-3
Q197 0.033 0.377 0.872 !       1.06 eA-3
Q198 0.812 0.656 0.874 !       1.06 eA-3
Q199 0.485 0.494 0.532 !       1.06 eA-3
;
_refine_diff_density_max         1.567
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         17059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+69.3245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12202
_reflns_number_total             17059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03770e2.cif
_cod_data_source_block           1_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_colour_primary' value 'Yellow' changed to 'yellow'
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 7701300--7701303.cif.
;
_cod_database_code               7701303
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.951
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68),
 C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C78(H78),
  C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96),
  C97(H97), C98(H98), C99(H99), C100(H100), C102(H102), C103(H103), C104(H104),
 C105(H105), C106(H106), C108(H108), C109(H109), C110(H110), C111(H111),
 C112(H112), C114(H114), C115(H115), C116(H116), C117(H117), C118(H118)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'