<i>catena</i>-Poly[[(di-2-pyridyl-<i>N</i>-amine)(propionato-<i>O</i>,<i>O</i>')copper(II)]-μ-nitrato-<i>O</i>:<i>O</i>']
Sujittra Youngme; Chaveng Pakawatchai; Hoong-Kun Fun; Acta Crystallographica Section C 54 (1998) 451–453; doi:10.1107/S0108270197016405

data_2007191
_publ_section_title
<i>catena</i>-Poly[[(di-2-pyridyl-<i>N</i>-amine)(propionato-<i>O</i>,<i>O</i>')copper(II)]-\m-nitrato-<i>O</i>:<i>O</i>']
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              451
_journal_page_last               453
_journal_paper_doi               10.1107/S0108270197016405
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu(NO3)(C3 H5 O2)(C10 H9 N3)]'
_chemical_formula_moiety         'C13 H14 Cu N4 O5'
_chemical_formula_sum            'C13 H14 Cu N4 O5'
_chemical_formula_weight         369.82
_chemical_name_systematic
;
Catena-(Propionato)(di-2-pyridylamine)-nitrato-copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.615(2)
_cell_length_b                   9.5140(10)
_cell_length_c                   13.7210(10)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      5.37
_cell_volume                     1472.7(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4260
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   'empirical via \y scans (Siemens, 1994)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular slab'
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       0.0083(8)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   0.985
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_obs          .0323
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0521P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0934
_refine_ls_wR_factor_obs         .0876
_reflns_number_observed          2420
_reflns_number_total             3358
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1370.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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0521P)^2^] 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^)+(0.0521P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007191