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_7701301
_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             2019-06-09
_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                 104.649(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0971(11)
_cell_length_b                   30.3657(18)
_cell_length_c                   19.5806(13)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    193
_cell_measurement_theta_max      53.913
_cell_measurement_theta_min      2.324
_cell_volume                     9835.1(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      193
_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           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0423
_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       36
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            90872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.980
_diffrn_reflns_theta_max         52.980
_diffrn_reflns_theta_min         2.324
_exptl_absorpt_coefficient_mu    3.437
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             3980
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL sx2019041702_0m  P 1 21/c 1   R = 0.09
CELL   17.0971   30.3657   19.5806     90.00    104.65     90.00
SPGR P21/c
Q101 0.900 0.651 0.439 !       8.49 eA-3
Q102 0.234 0.327 0.504 !       7.04 eA-3
C103 0.589 0.542 0.033 !       5.37 eA-3
C104 0.492 0.032 0.521 !       4.78 eA-3
Q105 0.126 0.335 0.479 !       3.62 eA-3
Q106 0.205 0.147 0.096 !       2.55 eA-3
Q107 0.221 0.148 0.183 !       1.50 eA-3
Q108 0.593 0.009 0.549 !       1.22 eA-3
Q109 0.809 0.846 0.971 !       0.66 eA-3
Q110 0.858 0.680 0.454 !       0.53 eA-3
Q111 0.920 0.643 0.499 !       0.51 eA-3
;
_refine_diff_density_max         1.941
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         17341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0464
_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/[\s^2^(Fo^2^)+(0.0450P)^2^+18.3377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15124
_reflns_number_total             17341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03770e2.cif
_cod_data_source_block           sx2019041702_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7701300--7701303.cif.'
_cod_database_code               7701301
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.725
_shelx_estimated_absorpt_t_min   0.683
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(N2A)=Sof(H19a)=Sof(C20A)=Sof(H20A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=
 Sof(H21A)=1-FVAR(1)
 Sof(H19)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(H21)=Sof(N2)=Sof(C20)=Sof(H20)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C110(H110), C30(H30), C74(H74), C54(H54), C111(H111), C76(H76),
 C14(H14), C39(H39), C66(H66), C43(H43), C94(H94), C86(H86), C24(H24), C45(H45),
  C79(H79), C46(H46), C88(H88), C27(H27), C16(H16), C70(H70), C72(H72),
 C69(H69), C32(H32), C28(H28), C64(H64), C93(H93), C33(H33), C61(H61), C13(H13),
  C92(H92), C58(H58), C31(H31), C118(H118), C34(H34), C35(H35), C100(H100),
 C5(H5), C49(H49), C42(H42), C52(H52), C37(H37), C3(H3), C87(H87), C11(H11),
 C78(H78), C82(H82), C57(H57), C98(H98), C36(H36), C114(H114), C48(H48),
 C84(H84), C56(H56), C19(H19), C19(H19a), C67(H67), C85(H85), C112(H112),
 C38(H38), C90(H90), C51(H51), C15(H15), C117(H117), C75(H75), C96(H96), C4(H4),
  C106(H106), C99(H99), C10(H10), C73(H73), C9(H9), C55(H55), C80(H80),
 C108(H108), C60(H60), C26(H26), C81(H81), C102(H102), C44(H44), C115(H115),
 C25(H25), C91(H91), C50(H50), C105(H105), C97(H97), C68(H68), C63(H63),
 C62(H62), C109(H109), C8(H8), C104(H104), C116(H116), C103(H103), C22(H22),
 C21(H21), C20A(H20A), C22A(H22A), C21A(H21A), C20(H20)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'