Two mixed-ligand cadmium(ii) compounds bearing 5-nitrosopyrimidine and N-donor aromatic blocks: self-assembly generation, structural and topological features, DFT studies, and Hirshfeld surface analysis
Banik, Rupak; Roy, Subhadip; Kirillov, Alexander M.; Bauza, Antonio; Frontera, Antonio; Rodríguez-Diéguez, Antonio; Salas, Juan M.; Maniukiewicz, Waldemar; Das, Saroj Kr.; Das, Subrata; CrystEngComm 18 (2016) 5647–; doi:10.1039/C6CE00989A

data_7225541
_publ_section_title
;
 Two mixed-ligand cadmium(ii) compounds bearing 5-nitrosopyrimidine and
 N-donor aromatic blocks: self-assembly generation, structural and
 topological features, DFT studies, and Hirshfeld surface analysis
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5647
_journal_paper_doi               10.1039/C6CE00989A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C17 H18 Cd N8 O8'
_chemical_formula_sum            'C17 H18 Cd N8 O8'
_chemical_formula_weight         574.80
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-04-07
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.02.26 svn.r3159 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-04-26 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.742(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5290(4)
_cell_length_b                   11.3431(4)
_cell_length_c                   18.5469(8)
_cell_measurement_reflns_used    9078
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.974
_cell_measurement_theta_min      2.874
_cell_volume                     2168.73(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22316
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.974
_diffrn_reflns_theta_min         2.874
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0012(2)
_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   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0269P)^2^+2.0032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5397
_reflns_number_total             6250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00989a2.cif
_cod_data_source_block           s15a
_cod_depositor_comments
'Adding full bibliography for 7225540--7225541.cif.'
_cod_database_code               7225541
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'