<i>catena</i>-Poly[[dicyanamidobis(3-hydroxypyridine-<i>N</i>)copper(II)]-μ-dicyanamido]
Albada, Gerard A. van; Mutikainen, Ilpo; Turpeinen, Urho; Reedijk, Jan; Acta Crystallographica Section E 57 (2001) m421–m423; doi:10.1107/S160053680101460X

data_2200655
_publ_section_title
<i>catena</i>-Poly[[dicyanamidobis(3-hydroxypyridine-<i>N</i>)copper(II)]-\m-dicyanamido]
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m421
_journal_page_last               m423
_journal_paper_doi               10.1107/S160053680101460X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C2 N3)2 (C5 H5 N O)2]'
_chemical_formula_moiety         'C14 H10 Cu N8 O2'
_chemical_formula_sum            'C14 H10 Cu N8 O2'
_chemical_formula_weight         385.84
_chemical_name_systematic
;
catena-Poly[[dicyanamidobis(3-hydroxypyridine-N)copper(II)]-\m-dicyanamido]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.266(2)
_cell_length_b                   13.925(3)
_cell_length_c                   30.327(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      12
_cell_volume                     3068.5(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_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 .869
_diffrn_measured_fraction_theta_max .869
_diffrn_measurement_device_type  'Enraf-nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .1000
_diffrn_reflns_av_sigmaI/netI    .0241
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            2780
_diffrn_reflns_theta_full        66.91
_diffrn_reflns_theta_max         66.91
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .755
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         .324
_refine_diff_density_min         -.964
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .810
_refine_ls_R_factor_all          .0543
_refine_ls_R_factor_gt           .0407
_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^)+(0.0878P)^2^+8.7618P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1198
_reflns_number_gt                2241
_reflns_number_total             2723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6054.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^)+(0.0878P)^2^+8.7618P] 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^)+(0.0878P)^2^+8.7618P] 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               2200655
_cod_database_fobs_code          2200655