<i>catena</i>-Poly[[bis(nitrato)(pyrimidine)copper(II)]-μ-pyrimidine-<i>N</i>:<i>N</i>']
Riggio, Ivonne; Albada, Gerard A. van; Mutikainen, Ilpo; Turpeinen, Urho; Reedijk, Jan; Acta Crystallographica Section C 56 (2000) e380–e381; doi:10.1107/S010827010001101X

data_2011371
_publ_section_title
<i>catena</i>-Poly[[bis(nitrato)(pyrimidine)copper(II)]-\m-pyrimidine-<i>N</i>:<i>N</i>']
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e380
_journal_page_last               e381
_journal_paper_doi               10.1107/S010827010001101X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (N O3)2 (C4 H4 N2)2]'
_chemical_formula_sum            'C8 H8 Cu N6 O6'
_chemical_formula_weight         347.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c 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                   9.987(2)
_cell_length_b                   8.451(2)
_cell_length_c                   14.233(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      7.0
_cell_measurement_theta_min      3.5
_cell_volume                     1201.3(5)
_computing_cell_refinement       'AFC-7S software'
_computing_data_collection       'AFC-7S software'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\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  .0000
_diffrn_reflns_av_sigmaI/netI    .0193
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1133
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  .628
_exptl_absorpt_correction_T_min  .581
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             700
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .54
_refine_diff_density_min         -.86
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1133
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          .031
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.5672P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .077
_reflns_number_gt                1109
_reflns_number_total             1133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0011.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.5672P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.5672P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011371
_cod_database_fobs_code          2011371