Diamminebis[5-methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)dionato(1‒)-<i>N</i>^3^]copper(II) trihydrate
Parvez, M.; Birdsall, W. J.; Acta Crystallographica Section C 50 (1994) 540–542; doi:10.1107/S0108270193009886

data_2009592
_publ_section_title
;Diamminebis[5-methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)dionato(1--)-<i>N</i>^3^]copper(II)
 trihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              540
_journal_page_last               542
_journal_paper_doi               10.1107/S0108270193009886
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H22 Cu N6 O7'
_chemical_formula_weight         401.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 96.10(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.9650(10)
_cell_length_b                   18.692(4)
_cell_length_c                   9.1500(10)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     844.4(3)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1718
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.61
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  1.0704
_exptl_absorpt_correction_T_min  0.8386
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.28
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1192
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.17
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          1192
_reflns_number_total             1537
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1046.cif
_cod_data_source_block           br1046_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        844.4(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C10 H22 Cu1 N6 O7'
_cod_database_code               2009592