<i>catena</i>-Poly[[tetrakis[μ-(3-methoxyphenyl)acetato-<i>O</i>:<i>O</i>']dicopper(II)]-μ-2-aminopyrimidine-<i>N</i>^1^:<i>N</i>^3^]
Lynch, Daniel E.; Duckhouse, Helen L.; Acta Crystallographica Section C 56 (2000) e425–e425; doi:10.1107/S0108270100011653

data_2011445
_publ_section_title
<i>catena</i>-Poly[[tetrakis[\m-(3-methoxyphenyl)acetato-<i>O</i>:<i>O</i>']dicopper(II)]-\m-2-aminopyrimidine-<i>N</i>^1^:<i>N</i>^3^]
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e425
_journal_page_last               e425
_journal_paper_doi               10.1107/S0108270100011653
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu2 (C9 H9 O3)4 (C4 H5 N3)]'
_chemical_formula_sum            'C40 H41 Cu2 N3 O12'
_chemical_formula_weight         882.84
_chemical_melting_point          438.0(5)
_chemical_name_systematic
;
catena-Poly[[tetrakis[\m-(3-methoxyphenyl)acetato-O:O']dicopper(II)]-
\m-2-aminopyrimidine-N^1^:N^3^]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.981(6)
_cell_length_b                   15.523(3)
_cell_length_c                   8.9366(18)
_cell_measurement_reflns_used    8113
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3881.6(14)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .942
_diffrn_measured_fraction_theta_max .942
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  .106
_diffrn_reflns_av_sigmaI/netI    .1322
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            36035
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  .989
_exptl_absorpt_correction_T_min  .879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .01
_refine_diff_density_max         .335
_refine_diff_density_min         -.380
_refine_ls_abs_structure_details 'Flack (1983), 3447 Friedel pairs'
_refine_ls_abs_structure_Flack   -.002(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7250
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .891
_refine_ls_R_factor_all          .117
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0460P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .096
_reflns_number_gt                4441
_reflns_number_total             7250
_reflns_threshold_expression     I>4\s(I)
_cod_data_source_file            qa0366.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '437.5-438.5 K' was changed to
'438.0(5)' - 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 '437.5-438.5 K' was changed to
'438.0(5)' - 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_cell_volume        3881.7(13)
_cod_database_code               2011445
_cod_database_fobs_code          2011445