Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis
Chettri, Sailesh; Brahman, Dhiraj; Sinha, Biswajit; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica, Section E: Crystallographic Communications 75 (2019) 1664–1671; doi:10.1107/S2056989019013720

data_2022635
_publ_section_title
;
 Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II)
 dihydrate: crystal structure and Hirshfeld surface analysis
;
_journal_coden_ASTM              ACSECI
_journal_coeditor_code           HB7859
_journal_issue                   11
_journal_name_full
;
 Acta Crystallographica, Section E: Crystallographic Communications
;
_journal_page_first              1664
_journal_page_last               1671
_journal_paper_doi               10.1107/S2056989019013720
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C21 H14 N3 O3)2], 2H2 O'
_chemical_formula_moiety         'C42 H28 Cu N6 O6, 2(H2 O)'
_chemical_formula_sum            'C42 H32 Cu N6 O8'
_chemical_formula_weight         812.27
_chemical_name_systematic
;
Bis[2-(4,5-diphenyl-1<i>H</i>-imidazol-2-yl)-4-nitrophenolato]copper(II)
dihydrate
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.2560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2752(2)
_cell_length_b                   25.1602(4)
_cell_length_c                   11.1166(2)
_cell_measurement_reflns_used    17322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.1310
_cell_measurement_theta_min      3.4040
_cell_volume                     3598.68(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            46023
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.488
_diffrn_reflns_theta_min         3.435
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75741
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0612P)^2^+4.3316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                6420
_reflns_number_total             7490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7859sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022635
_publcif_datablock.id            {ada2f8cc-5a8c-440d-ab9c-22a150cdfdba}
_shelx_shelxl_version_number     2014/7
_iucr_geom_hbonds_special_details
;
Hydrogen-bond geometry (\%A, \%) for (I).
<i>Cg</i>1 is the ring centroid of the C16--C21 ring.
;
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              72268
_shelx_hkl_checksum              36453
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
<span class="funder">
<span class="fundref-name" data-id="">Sunway University Sdn Bhd</span>
<span class="fundref-subname" data-id=""></span> 
(<span class="fundref-grant-group"><span 
class="fundref-grant-type">grant</span> No. 
<span class="fundref-grant-id">STR-RCTR-RCCM-001-2019</span></span>).
</span>
;
_cod_database_fobs_code 2022635