An enriched hydrogen-bond system in <i>trans</i>-diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)bis(3-methoxysalicylato-κ<i>O</i>)copper(II) dihydrate
Moncol, Jan; Púčeková, Zuzana; Lis, Tadeusz; Valigura, Dušan; Acta Crystallographica Section E 62 (2006) m448–m450; doi:10.1107/S1600536806003497

data_2208356
_publ_section_title
;An enriched hydrogen-bond system in
 <i>trans</i>-diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>)bis(3-methoxysalicylato-\k<i>O</i>)copper(II)
 dihydrate
;
_journal_coeditor_code           HK6082
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m448
_journal_page_last               m450
_journal_paper_doi               10.1107/S1600536806003497
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu (C8 H7 O4)2 (C10 H14 N2 O)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C36 H46 Cu N4 O12, 2H2 O'
_chemical_formula_sum            'C36 H50 Cu N4 O14'
_chemical_formula_weight         826.35
_chemical_name_systematic
;
trans-diaquabis(N,N-diethylnicotinamide-\kN)bis(3-methoxysalicylato-
\kO)copper(II) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.544(2)
_cell_length_b                   12.558(3)
_cell_length_c                   18.617(5)
_cell_measurement_reflns_used    6589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.00
_cell_measurement_theta_min      2.90
_cell_volume                     1984.2(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25778
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2003); analytical numeric
absorption using a multifaceted crystal model based on expressions
derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6589
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0476P)^2^+0.2889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                5512
_reflns_number_total             6589
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6082.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208356
_cod_database_fobs_code          2208356