Refinement of crystal structure of copper acetate diammine, Cu(CH3COO)2 · 2NH3
Harald Euler; Hartmut Kutzke; Bruno Barbier; Armin Kirfel; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 725–; doi:10.1524/ncrs.2009.0320

data_8102567
_publ_section_title
;
 Refinement of crystal structure of copper acetate diammine,
 Cu(CH3COO)2 &#x00B7; 2NH3
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              725
_journal_paper_doi               10.1524/ncrs.2009.0320
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C4 H12 Cu N2 O4'
_chemical_formula_weight         215.70
_chemical_name_systematic
; 
 copper acetate diammine Cu(CH~3~COO)~2~.2NH~3~ 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 -output file'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.067(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.452(2)
_cell_length_b                   10.220(5)
_cell_length_c                   7.518(5)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.80
_cell_measurement_theta_min      10.89
_cell_volume                     400.5(4)
_computing_cell_refinement       'MSC TEXSAN v5.0'
_computing_data_collection       'MSC TEXSAN v5.0'
_computing_data_reduction        'REDUCE (Eichhorn, 1987)'
_computing_molecular_graphics    'DIAMOND v3.1 [8]'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997) [7]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [7]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990) [6]'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'RIGAKU AFC-6R'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1378
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        64.0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_T_max  0.6423
_exptl_absorpt_correction_T_min  0.4116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.007(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0589P)^2^+0.0806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                593
_reflns_number_total             714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2783.cff
_cod_data_source_block           cuatz
_cod_database_code               8102567