A new water soluble copper N-heterocyclic carbene complex delivers mild O<sup>6</sup>G-selective RNA alkylation.
Rasale, Dnyaneshwar; Patil, Kiran; Sauter, Basilius; Geigle, Stefanie; Zhanybekova, Saule; Gillingham, Dennis; Chemical communications (Cambridge, England) 54 (2018) 9174–9177; doi:10.1039/c8cc04476g

data_7122038
_publ_section_title
;
 A new water soluble copper N-heterocyclic carbene complex delivers mild
 O<sup>6</sup>G-selective RNA alkylation.
;
_journal_issue                   66
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9174
_journal_page_last               9177
_journal_paper_doi               10.1039/c8cc04476g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C30 H42 Cl1 Cu1 N6'
_chemical_formula_sum            'C30 H42 Cl Cu N6'
_chemical_formula_weight         585.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2018-06-04 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.541(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6483(5)
_cell_length_b                   10.5534(4)
_cell_length_c                   18.3838(6)
_cell_measurement_reflns_used    38514
_cell_measurement_temperature    123
_cell_measurement_theta_max      57
_cell_measurement_theta_min      3
_cell_volume                     3202.03(19)
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_collection       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_reduction        'STOE X-RED (Stoe & Cie 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34413
_diffrn_reflns_theta_full        52.800
_diffrn_reflns_theta_max         57.649
_diffrn_reflns_theta_min         2.930
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_voltage           70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.325
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.0003536
_refine_ls_shift/su_mean         0.0000312
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.28 1.72 1.55 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1890
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0936
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2904
_reflns_number_total             6462
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0883
_oxford_refine_ls_scale          0.3476(13)
_oxford_reflns_number_all        6435
_oxford_reflns_threshold_expression_ref I>1.0\s(I)
_cod_data_source_file            c8cc04476g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 7122038.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C30 H42 Cl1 Cu1 N6'
_cod_database_code               7122038