<i>catena</i>-Poly[[tetrakis(μ-acetato-κ<i>O</i>:κ<i>O</i>')dicopper(II)]-μ-2-aminopyrimidine-κ^2^<i>N</i>:<i>N</i>'] at 150K
Blake, Alexander J.; Hubberstey, Peter; Sampson, Claire L.; Acta Crystallographica Section E 58 (2002) m99–m101; doi:10.1107/S1600536802002544

data_2200860
_publ_section_title
;<i>catena</i>-Poly[[tetrakis(\m-acetato-\k<i>O</i>:\k<i>O</i>')dicopper(II)]-\m-2-aminopyrimidine-\k^2^<i>N</i>:<i>N</i>']
 at 150K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m99
_journal_page_last               m101
_journal_paper_doi               10.1107/S1600536802002544
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C4 H5 N3)]'
_chemical_formula_moiety         'C12 H17 Cu2 N3 O8'
_chemical_formula_sum            'C12 H17 Cu2 N3 O8'
_chemical_formula_weight         458.36
_chemical_name_common
;
(2-aminopyrimidine)copper(II) acetate
;
_chemical_name_systematic
;
catena-Poly[[tetrakis(\m-acetato-\kO:\kO')dicopper(II)]-\m-2-aminopyrimidine-
\k^2^N:N']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.13(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.096(8)
_cell_length_b                   13.585(8)
_cell_length_c                   8.580(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.95
_cell_measurement_theta_min      12.80
_cell_volume                     1755.0(16)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .015
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            1980
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.468
_exptl_absorpt_correction_T_max  .623
_exptl_absorpt_correction_T_min  .375
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             928
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .196
_refine_diff_density_max         .32
_refine_diff_density_min         -.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          .0262
_refine_ls_R_factor_gt           .0237
_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^)+(0.03P)^2^+4.087P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0610
_refine_ls_wR_factor_ref         .0639
_reflns_number_gt                1428
_reflns_number_total             1517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6150.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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200860
_cod_database_fobs_code          2200860