Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of aquadichlorido{<i>N</i>-[(pyridin-2-yl)methylidene]aniline}copper(II) monohydrate
Molano, Miguel F.; Lorett Velasquez, Vaneza P.; Erben, Mauricio F.; Nossa González, Diana L.; Loaiza, Alix E.; Echeverría, Gustavo A.; Piro, Oscar E.; Tobón, Yeny A.; Ben Tayeb, Karima; Gómez Castaño, Jovanny A.; Acta Crystallographica Section E 76 (2020) 148–154; doi:10.1107/S2056989019017213

data_2243245
_publ_section_title
;
 Crystal structure, spectroscopic characterization and Hirshfeld surface
 analysis of
 aquadichlorido{<i>N</i>-[(pyridin-2-yl)methylidene]aniline}copper(II)
 monohydrate
;
_journal_coeditor_code           EX2027
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              148
_journal_page_last               154
_journal_paper_doi               10.1107/S2056989019017213
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cu Cl2 (C12 H10 N2) (H2 O)], H2 O'
_chemical_formula_moiety         '(Cu 2+), (Cl 1-)2, (C12N2H10),(H2O)2'
_chemical_formula_sum            'C12 H14 Cl2 Cu N2 O2'
_chemical_formula_weight         352.69
_chemical_name_systematic
;
Aquadichlorido{<i>N</i>-[(pyridin-2-yl)methylidene]aniline}copper(II)
monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.002(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3322(2)
_cell_length_b                   7.7341(2)
_cell_length_c                   20.1143(4)
_cell_measurement_reflns_used    2118
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.4850
_cell_measurement_theta_min      3.9750
_cell_volume                     1451.77(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6613
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.831
_diffrn_reflns_theta_min         3.323
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       fragment
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0310P)^2^+0.1405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                2380
_reflns_number_total             3143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2027sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243245
_shelx_estimated_absorpt_t_min   0.665
_shelx_estimated_absorpt_t_max   0.885
_shelx_hkl_checksum              2654
_shelx_res_checksum              22380