Diaquabis(propane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')copper(II) terephthalate dihydrate
Lin, Zhi-Dong; Liu, Li-Ming; Lu, Jin-Yu; Meng, Xiang-Gao; Acta Crystallographica Section E 61 (2005) m590–m592; doi:10.1107/S1600536805002977

data_2205233
_publ_section_title
;
 Diaquabis(propane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 terephthalate dihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m590
_journal_page_last               m592
_journal_paper_doi               10.1107/S1600536805002977
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C3 H10 N2)2 (H2 O)2] (C8 H4 O4), 2H2 O'
_chemical_formula_moiety         'C6 H24 Cu N4 O2, C8 H4 O4, 2H2 O'
_chemical_formula_sum            'C14 H32 Cu N4 O8'
_chemical_formula_weight         447.98
_chemical_name_systematic
;
Diaquabis(propane-1,2-diamine-\k^2^N,N')copper(II) terephthalate dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 90.000(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.922(6)
_cell_length_b                   6.8025(9)
_cell_length_c                   15.151(2)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      2.28
_cell_volume                     4217.6(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12723
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.7484
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.268
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4892
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0763P)^2^+3.3497P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                3976
_reflns_number_total             4892
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6501.cif
_cod_data_source_block           I
_cod_original_cell_volume        4217.7(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205233
_cod_database_fobs_code          2205233