Dicopper(II) trihydroxide cyanoureate dihydrate
Chippindale, Ann M.; Hibble, Simon J.; Bilbé, Edward J.; Acta Crystallographica Section C 65 (2009) i39–i41; doi:10.1107/S0108270109020885

data_2017168
_publ_section_title
;
 Dicopper(II) trihydroxide cyanoureate dihydrate
;
_journal_coeditor_code           EM3026
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i39
_journal_page_last               i41
_journal_paper_doi               10.1107/S0108270109020885
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C2 H2 N3 O) (O H)3] , 2H2 O'
_chemical_formula_moiety         'C2 H5 Cu2 N3 O4 , 2H2 O'
_chemical_formula_sum            'C2 H9 Cu2 N3 O6'
_chemical_formula_weight         298.22
_chemical_name_common
'Dicopper(II) trihydroxide cyanoureate dihydrate'
_chemical_name_systematic
;
Poly[[\m-cyanoureato-tri-\m-hydroxido-dicopper(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
_cell_angle_alpha                90
_cell_angle_beta                 103.269(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4648(5)
_cell_length_b                   6.3096(2)
_cell_length_c                   10.6032(5)
_cell_measurement_reflns_used    6870
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     811.66(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'Xcalibur (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'Oxford Diffraction Xcalibur'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur area-detector'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6870
_diffrn_reflns_theta_full        29.314
_diffrn_reflns_theta_max         32.572
_diffrn_reflns_theta_min         3.358
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.245
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1731
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000527
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial (Watkin, 1994; Prince, 1982),
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)],
where A~i~ are the Chebychev coefficients listed below and x = Fcalc/Fmax
Method = robust weighting (Prince, 1982),
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are: 35.5 -37.7 28.1
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0267
_refine_ls_wR_factor_gt          0.0249
_refine_ls_wR_factor_ref         0.0249
_reflns_number_gt                1731
_reflns_number_total             2688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017168
_cod_database_fobs_code          2017168