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_7701300
_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         'C39 H36 Br3 Ce N2 O P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C41 H40 Br3 Ce Cl4 N2 O P2'
_chemical_formula_weight         1160.34
_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
_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                77.950(2)
_cell_angle_beta                 87.542(2)
_cell_angle_gamma                73.331(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4475(6)
_cell_length_b                   12.6572(7)
_cell_length_c                   16.0775(9)
_cell_measurement_reflns_used    6763
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.25
_cell_volume                     2182.1(2)
_computing_cell_refinement       '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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16087
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    4.143
_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    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.342
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7648
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0585P)^2^+9.2219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6100
_reflns_number_total             7648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03770e2.cif
_cod_data_source_block           1_a
_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               7701300
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.886
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl4A-C41 = Cl4-C41A = Cl3-C41A = Cl3A-C41
 1.79 with sigma of 0.005
 Cl3-Cl4
 2.92 with sigma of 0.005
 Cl4A-Cl3A
 2.92 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(Cl4) = Uanis(Cl4A)
Uanis(Cl3A) = Uanis(Cl3)
Uanis(C41A) = Uanis(C41)
4. Rigid body (RIGU) restrains
 Cl3A, Cl4A, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, Cl4, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl3A)=Sof(Cl4A)=Sof(C41)=Sof(H41C)=Sof(H41D)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C41A)=Sof(H41A)=Sof(H41B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C38(H38A,H38B), C37(H37A,H37B), C36(H36A,H36B), C40(H40A,
 H40B), C41A(H41A,H41B), C41(H41C,H41D)
6.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C33(H33), C34(H34), C35(H35),
 C32(H32), C31(H31), C29(H29), C28(H28), C27(H27), C26(H26), C25(H25), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C5(H5), C4(H4), C3(H3), C2(H2)
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_olex2_submission_special_instructions 'No special instructions were received'