Bis(acetato-κ<i>O</i>)triaquacadmium 2-amino-4,6-dimethylpyrimidine tetrasolvate dihydrate
Fang, Hua; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1523–m1524; doi:10.1107/S1600536807020545

data_2213370
_publ_section_title
;
 Bis(acetato-\k<i>O</i>)triaquacadmium 2-amino-4,6-dimethylpyrimidine
 tetrasolvate dihydrate
;
_journal_coeditor_code           HB2393
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1523
_journal_page_last               m1524
_journal_paper_doi               10.1107/S1600536807020545
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C2 H3 O2)2 (H2 O)3], 4C6 H9 N3, 2H2 O'
_chemical_formula_moiety         'C4 H12 Cd O7, 4(C6 H9 N3), 2(H2 O)'
_chemical_formula_sum            'C28 H52 Cd N12 O9'
_chemical_formula_weight         813.22
_chemical_name_systematic
;
Bis(acetato-\kO)triaquacadmium dihydrate 2-amino-4,6-dimethylpyrimidine
tetrasolvate dihydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 91.4440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.2870(10)
_cell_length_b                   6.7697(4)
_cell_length_c                   14.2238(4)
_cell_measurement_reflns_used    3660
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1856.57(16)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.053
_diffrn_reflns_av_sigmaI/netI    0.065
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13020
_diffrn_reflns_theta_full        28.2
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         1.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4386
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.052
_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^)+(0.0786P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.133
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                3794
_reflns_number_total             4386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2393.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1856.56(16)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2213370
_cod_database_fobs_code          2213370