Tetrakis[μ-(4-nitrophenyl)acetato-<i>O</i>:<i>O</i>']bis[(2-aminopyrimidine-<i>N</i>^1^)copper(II)]
Lynch, Daniel E.; Duckhouse, Helen L.; Acta Crystallographica Section C 57 (2001) 158–159; doi:10.1107/S0108270100017455

data_2011755
_publ_section_title
Tetrakis[\m-(4-nitrophenyl)acetato-<i>O</i>:<i>O</i>']bis[(2-aminopyrimidine-<i>N</i>^1^)copper(II)]
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              158
_journal_page_last               159
_journal_paper_doi               10.1107/S0108270100017455
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu2 (C4 H5 N3 )2 (C8 H6 NO4 )4 ]'
_chemical_formula_moiety         'C40 H34 Cu2 N10 O16'
_chemical_formula_sum            'C40 H34 Cu2 N10 O16'
_chemical_formula_weight         1037.85
_chemical_melting_point          466.0(10)
_chemical_name_systematic
;
Bis(\m-2-aminopyrimidine-N^1^) tetrakis[\m-(4-nitrophenyl)acetato-O:O']
dicopper(II)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.159(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.134(5)
_cell_length_b                   18.9575(8)
_cell_length_c                   14.0859(6)
_cell_measurement_reflns_used    8113
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4266.9(13)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON97 (Spek, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .927
_diffrn_measured_fraction_theta_max .927
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1273
_diffrn_reflns_av_sigmaI/netI    .2215
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21389
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  .9787
_exptl_absorpt_correction_T_min  .6134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .02
_refine_diff_density_max         .510
_refine_diff_density_min         -.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .918
_refine_ls_R_factor_all          .1944
_refine_ls_R_factor_gt           .0661
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0357P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1485
_reflns_number_gt                3921
_reflns_number_total             9074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1163.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '465-467 K' was changed to
'466.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '465-467 K' was changed to
'466.0(10)' - the average value was taken and precision was
estimated.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011755