Experimental observation and theoretical investigation of a novel Cd(ii) complex with π-hole interactions involving nitro groups
Roy, Subhadip; Bauza, Antonio; Frontera, Antonio; Banik, Rupak; Purkayastha, Atanu; Drew, Michael G. B.; Reddy, Benjaram M.; Sridhar, Balasubramanian; Das, Saroj Kr.; Das, Subrata; CrystEngComm 17 (2015) 3912–; doi:10.1039/C5CE00453E

data_7220037
_publ_section_title
;
 Experimental observation and theoretical investigation of a novel Cd(ii)
 complex with \p-hole interactions involving nitro groups
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3912
_journal_paper_doi               10.1039/C5CE00453E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C38 H22 Cd N8 O12, C3 H7 N O, H2 O'
_chemical_formula_sum            'C41 H31 Cd N9 O14'
_chemical_formula_weight         986.15
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-26 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                114.394(1)
_cell_angle_beta                 107.217(1)
_cell_angle_gamma                98.206(1)
_cell_formula_units_Z            2
_cell_length_a                   12.913(1)
_cell_length_b                   13.7018(10)
_cell_length_c                   14.1084(11)
_cell_measurement_reflns_used    6406
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.35
_cell_volume                     2068.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT Bruker, 2001'
_computing_molecular_graphics    'SHELXL2014 (Sheldrick, 2015)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24444
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         1.713
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker,2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         9737
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0466P)^2^+0.8458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8746
_reflns_number_total             9737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00453e2.cif
_cod_data_source_block           av79m
_cod_depositor_comments          'Adding full bibliography for 7220037.cif.'
_cod_database_code               7220037
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              95902