Cooperative Ruthenium Complex Catalyzed Multicomponent Synthesis of Pyrimidines
Maji, Milan; Kundu, Sabuj; Dalton Transactions  (2019) –; doi:10.1039/C9DT04040D

data_7701472
_publ_section_title
;
 Cooperative Ruthenium Complex Catalyzed Multicomponent Synthesis of
 Pyrimidines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT04040D
_journal_year                    2019
_chemical_formula_moiety         'C50 H43 N3 O2 P2 Ru, Cl, 0.5(C2 H4 Cl4)'
_chemical_formula_sum            'C51 H45 Cl3 N3 O2 P2 Ru'
_chemical_formula_weight         1001.26
_chemical_name_systematic        complex_C
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-18
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2019-09-18 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4234(8)
_cell_length_b                   14.5749(7)
_cell_length_c                   16.5414(7)
_cell_measurement_reflns_used    6035
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.304
_cell_measurement_theta_min      2.677
_cell_volume                     4682.8(4)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SADABS-20/2 (Bruker,2016/2)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68913
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.677
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7059
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS-20/2 (Bruker,2016/2) was used for absorption correction'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+13.4946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4826
_reflns_number_total             6035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04040d2.cif
_cod_data_source_block           16sepa_a
_cod_database_code               7701472
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.994
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H01C,H01D} of C017, All N(H) groups
 At 1.5 times of:
  {H01A,H01B} of C014
2. Uiso/Uaniso restraints and constraints
C016 \\sim C015: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C015 \\sim C00C: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
3. Others
 Fixed Sof: H01C(0.5) H01D(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C017(H01C,H01D)
4.b Aromatic/amide H refined with riding coordinates:
 N009(H009), C00B(H00B), C00F(H00F), C00G(H00G), C00H(H00H), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C013(H013), C015(H015), C016(H016)
;
_shelx_res_checksum              19641
_olex2_submission_special_instructions 'No special instructions were received'