Crystal structure of diaquabis(ethylenediamino)copper(II) squarate dihydrate, [Cu(C2H8N2)2(H2O)2](C4O4) · 2H2O
Hanne Nuss; Martin Jansen; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 773–; doi:

data_8102866
_publ_section_title
;
 Crystal structure of diaquabis(ethylenediamino)copper(II) squarate
 dihydrate, [Cu(C2H8N2)2(H2O)2](C4O4) &#x00B7; 2H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              773
_journal_volume                  225
_journal_year                    2010
_chemical_formula_iupac          '[Cu(C2H8N2)2(H2O)2](C4O4).2.H2O'
_chemical_formula_moiety         'C4 H20 Cu N4 O2, C4 O4, 2(H2 O)'
_chemical_formula_sum            'C8 H24 Cu N4 O8'
_chemical_formula_weight         367.85
_chemical_name_systematic
'Diaquabis(ethylenediamino)copper(II) squarate dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 94.3380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0183(5)
_cell_length_b                   7.9228(4)
_cell_length_c                   11.8272(7)
_cell_measurement_reflns_used    3808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.702
_cell_measurement_theta_min      5.935
_cell_volume                     749.20(7)
_computing_cell_refinement       'SAINT, Bruker AXS [8]'
_computing_data_collection       'Bruker Suite, Bruker AXS [7]'
_computing_data_reduction        'SAINT, Bruker AXS [8]'
_computing_molecular_graphics    'ATOMS 6.1 (Dowty, 2002) [6]'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000) [9]'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000) [9]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART APEX, Bruker AXS'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5978
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.8643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003) [10]'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0393P)^2^+0.3255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                2016
_reflns_number_total             2183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3214.cff
_cod_data_source_block           goe17n1_m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8102866