Diaquabis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II) bis(4-phenylbenzoate) 2.66-hydrate
Fernandes, José A.; Ramos, Ana I.; Silva, Patrícia; Braga, Susana S.; Ribeiro-Claro, Paulo; Rocha, João; Almeida Paz, Filipe A.; Acta Crystallographica Section E 66 (2010) m626–m627; doi:10.1107/S1600536810016223

data_2226307
_publ_section_title
;
 Diaquabis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 bis(4-phenylbenzoate) 2.66-hydrate
;
_journal_coeditor_code           TK2668
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m626
_journal_page_last               m627
_journal_paper_doi               10.1107/S1600536810016223
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (C2 H8 N2)2 (H2 O)2] (C13 H9 O2)2, 2.66H2 O'
_chemical_formula_moiety
'C4 H20 Cu N4 O2 2+, 2(C13 H9 O2 -), 2.66(H2 O)'
_chemical_formula_sum            'C30 H43.33 Cu N4 O8.66'
_chemical_formula_weight         662.20
_chemical_name_systematic
;
Diaquabis(1,2-ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
bis(4-phenylbenzoate) 2.66-hydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.819(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1466(6)
_cell_length_b                   34.984(3)
_cell_length_c                   7.3101(7)
_cell_measurement_reflns_used    9591
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      3.30
_cell_volume                     1563.8(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEXII'
_diffrn_measurement_method       '\w/\f 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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26073
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_correction_T_min  0.9081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             699
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4736
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+0.5782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                3908
_reflns_number_total             4736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2668.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226307
_cod_database_fobs_code          2226307