Unusual Intramolecular CH...O Hydrogen Bonding Interaction between Sterically Bulky Amide and Uranyl oxygen
Kannan, Shanmugaperumal; Kumar, Mukesh; Sadhu, Biswajit; Madhavan, Jaccob; Sundararajan, Mahesh; Dalton Transactions  (2017) –; doi:10.1039/C7DT02760E

data_7044721
_publ_section_title
;
 Unusual Intramolecular CH...O Hydrogen Bonding Interaction between
 Sterically Bulky Amide and Uranyl oxygen
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT02760E
_journal_year                    2017
_chemical_formula_sum            'C39 H39 N3 Ni O'
_chemical_formula_weight         624.44
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-08 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.392(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.440(8)
_cell_length_b                   7.638(4)
_cell_length_c                   29.421(17)
_cell_measurement_reflns_used    20557
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.953
_cell_measurement_theta_min      6.557
_cell_volume                     3245(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20557
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.953
_diffrn_reflns_theta_min         6.557
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       Block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5902
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0871
_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^)+(0.0942P)^2^+6.8596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4222
_reflns_number_total             5902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02760e1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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 
;
_cod_database_code               7044721
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.815
_shelx_res_checksum              90758