Aqua[bis(pyrimidin-2-yl-κ<i>N</i>)amine](carbonato-κ^2^<i>O</i>,<i>O</i>')copper(II) dihydrate
Albada, Gerard A. van; Mutikainen, Ilpo; Turpeinen, Urho; Reedijk, Jan; Acta Crystallographica Section C 58 (2002) m179–m181; doi:10.1107/S0108270102000860

data_2012551
_publ_section_title
;Aqua[bis(pyrimidin-2-yl-\k<i>N</i>)amine](carbonato-\k^2^<i>O</i>,<i>O</i>')copper(II)
 dihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m179
_journal_page_last               m181
_journal_paper_doi               10.1107/S0108270102000860
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C8 H7 N5) (C O3) (H2 O)] , 2H2 O'
_chemical_formula_moiety         'C9 H9 Cu N5 O4 , 2H2 O'
_chemical_formula_sum            'C9 H13 Cu N5 O6'
_chemical_formula_weight         350.78
_chemical_name_systematic
;
Aqua[bis(pyrimidin-2-yl-\kN)amine](carbonato-\k^2^O,O')copper(II) dihydrate
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8520(12)
_cell_length_b                   12.897(3)
_cell_length_c                   16.801(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      12
_cell_volume                     1267.9(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Nonius, 1998)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1995) and PLATON?'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full .950
_diffrn_measured_fraction_theta_max .950
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .021
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2955
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         4.32
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.832
_exptl_absorpt_correction_T_max  .493
_exptl_absorpt_correction_T_min  .400
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             716
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         .52
_refine_diff_density_min         -.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0754P)^2^+1.1584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .101
_refine_ls_wR_factor_ref         .103
_reflns_number_gt                2079
_reflns_number_total             2144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1478.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1267.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012551
_cod_database_fobs_code          2012551