A new potential NLO compound with a supramolecular layered structure: aqua(hexamethylenetetramine-κ<i>N</i>)(iminodiacetato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
He, Jiao-Jiao; Chai, Wen-Xiang; Song, Li; Niu, Feng; Fang, Xiao-Bin; Acta Crystallographica Section C 68 (2012) m206–m208; doi:10.1107/S0108270112028442

data_2018554
_publ_section_title
;
 A new potential NLO compound with a supramolecular layered structure:
 aqua(hexamethylenetetramine-\k<i>N</i>)(iminodiacetato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
;
_journal_coeditor_code           BG3151
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m206
_journal_page_last               m208
_journal_paper_doi               10.1107/S0108270112028442
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C4 H5 N O4) (C6 H12 N4) (H2 O)]'
_chemical_formula_moiety         'C10 H19 Cu N5 O5'
_chemical_formula_sum            'C10 H19 Cu N5 O5'
_chemical_formula_weight         352.84
_chemical_name_systematic
;
aqua(hexamethylenetetramine-\k<i>N</i>)(iminodiacetato-
\k^3^<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.800(2)
_cell_length_b                   19.039(4)
_cell_length_c                   6.8975(15)
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0780
_cell_volume                     1287.0(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'CCD profile fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9636
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.8885
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.314
_refine_ls_abs_structure_details 'Flack (1983), with 1156 Friedel pairs'
_refine_ls_abs_structure_Flack   0.004(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0332P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                2546
_reflns_number_total             2760
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3151.cif
_cod_data_source_block           I
_cod_original_cell_volume        1286.9(5)
_cod_database_code               2018554
_cod_database_fobs_code          2018554