{5,5'-Dimethoxy-2,2'-[1,1'-(2,2-dimethylpropane-1,3-diyldinitrilo)diethylidyne]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}copper(II) monohydrate
Ghaemi, Akbar; Rayati, Saeed; Elahi, Ehsan; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) m1445–m1446; doi:10.1107/S160053681103889X

data_2231919
_publ_section_title
;
 {5,5'-Dimethoxy-2,2'-[1,1'-(2,2-dimethylpropane-1,3-diyldinitrilo)diethylidyne]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}copper(II)
 monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1445
_journal_page_last               m1446
_journal_paper_doi               10.1107/S160053681103889X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C23 H28 N2 O4)], H2 O'
_chemical_formula_moiety         'C23 H28 Cu N2 O4, H2 O'
_chemical_formula_sum            'C23 H30 Cu N2 O5'
_chemical_formula_weight         478.03
_chemical_name_systematic
;
{5,5'-Dimethoxy-2,2'-[1,1'-(2,2-dimethylpropane-1,3-diyldinitrilo)\
diethylidyne]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',\
<i>O</i>'}copper(II) monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.699(7)
_cell_angle_beta                 99.823(5)
_cell_angle_gamma                100.035(6)
_cell_formula_units_Z            2
_cell_length_a                   10.4721(7)
_cell_length_b                   10.8023(9)
_cell_length_c                   10.8487(7)
_cell_measurement_reflns_used    5694
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.3307
_cell_measurement_theta_min      2.3374
_cell_volume                     1125.37(15)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11143
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.64252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5034
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.3861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                4332
_reflns_number_total             5034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5100.cif
_cod_data_source_block           I
_cod_original_cell_volume        1125.37(14)
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               2231919
_cod_database_fobs_code          2231919