<i>trans</i>-Bis[2,3-diamino-(<i>R</i>,<i>S</i>)-propionato-<i>N</i>,<i>N</i>']diaquacopper(II) dihydrate
Chapman, James; Pickett, Nigel L.; Kolawole, Gabriel; Motevalli, Majid; O'Brien, Paul; Acta Crystallographica Section C 56 (2000) e501–e502; doi:10.1107/S0108270100013500

data_2011564
_publ_section_title
;<i>trans</i>-Bis[2,3-diamino-(<i>R</i>,<i>S</i>)-propionato-<i>N</i>,<i>N</i>']diaquacopper(II)
 dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e501
_journal_page_last               e502
_journal_paper_doi               10.1107/S0108270100013500
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C3 H7 N2 O2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C6 H18 Cu1 N4 O6, 2H2 O'
_chemical_formula_sum            'C6 H22 Cu N4 O8'
_chemical_formula_weight         341.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.25(4)
_cell_angle_beta                 95.11(4)
_cell_angle_gamma                109.52(5)
_cell_formula_units_Z            1
_cell_length_a                   6.5070(10)
_cell_length_b                   7.448(2)
_cell_length_c                   7.735(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      13.69
_cell_measurement_theta_min      11.04
_cell_volume                     325.1(2)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf--Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF96 (Beurskens et al., 1996)'
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0188
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1527
_diffrn_reflns_theta_full        26.93
_diffrn_reflns_theta_max         26.93
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        26
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  .842
_exptl_absorpt_correction_T_min  .712
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             179
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1417
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.2597P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .106
_reflns_number_gt                1265
_reflns_number_total             1417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0038.cif
_cod_data_source_block           I
_cod_original_cell_volume        325.10(13)
_cod_database_code               2011564