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_7225540
_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         'C30 H20 Cd2 N16 O16, 2(C H4 O)'
_chemical_formula_sum            'C32 H28 Cd2 N16 O18'
_chemical_formula_weight         1149.50
_chemical_name_systematic
;
 ?
;
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-06-25
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2014.06.23 svn.r2946 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                95.426(3)
_cell_angle_beta                 105.576(3)
_cell_angle_gamma                95.516(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7461(7)
_cell_length_b                   10.5696(8)
_cell_length_c                   11.8018(9)
_cell_measurement_reflns_used    3326
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.134
_cell_measurement_theta_min      2.487
_cell_volume                     1037.78(14)
_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., 2013)'
_diffrn_ambient_temperature      296.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.975
_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  0.0256
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20985
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.134
_diffrn_reflns_theta_min         2.487
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0400P)^2^+0.8600P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5730
_reflns_number_total             5993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00989a2.cif
_cod_data_source_block           r40
_cod_depositor_comments
'Adding full bibliography for 7225540--7225541.cif.'
_cod_database_code               7225540
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 O1S, C1SB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: H1SA(0.5) H1S(0.5) C1SB(0.5) H1SB(0.5) H1SC(0.5) H1SD(0.5)
 C1SA(0.5) H1SE(0.5) H1SF(0.5) H1SG(0.5)
4.a Riding coordinates:
 C1SB(H1SB,H1SC,H1SD), C1SA(H1SE,H1SF,H1SG)
4.b Aromatic/amide H refined with riding coordinates:
 N11(H11), N12(H12), N21(H21), N22(H22), N31(H31), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35)
4.c Tetrahedral OH refined with riding coordinates:
 O1S(H1SA), O1S(H1S)
;
_shelx_res_checksum              64871
_olex2_submission_special_instructions 'No special instructions were received'