Bis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')bis(methanol-κ<i>O</i>)copper(II) benzene-1,4-dicarboxylate methanol disolvate
Abbaszadeh, Abolfazl; Safari, Nasser; Amani, Vahid; Notash, Behrouz; Acta Crystallographica Section E 68 (2012) m1012–; doi:10.1107/S1600536812028942

data_2235507
_publ_section_title
;
 Bis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')bis(methanol-\k<i>O</i>)copper(II)
 benzene-1,4-dicarboxylate methanol disolvate
;
_journal_coeditor_code           HY2562
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1012
_journal_paper_doi               10.1107/S1600536812028942
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu (C2 H8 N2)2 (C H4 O)2] (C8 H4 O4), 2C H4 O'
_chemical_formula_moiety         'C6 H24 Cu N4 O2 2+, C8 H4 O4 2-, 2(C H4 O)'
_chemical_formula_sum            'C16 H36 Cu N4 O8'
_chemical_formula_weight         476.04
_chemical_name_systematic
;
Bis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')bis(methanol-\k<i>O</i>)copper(II)
benzene-1,4-dicarboxylate methanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3075(15)
_cell_length_b                   12.416(3)
_cell_length_c                   12.551(3)
_cell_measurement_reflns_used    3038
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      3.17
_cell_volume                     1137.7(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7838
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.8241
_exptl_absorpt_correction_T_min  0.7522
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0404P)^2^+0.2093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                2347
_reflns_number_total             3038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2562.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235507
_cod_database_fobs_code          2235507