Bis(2-aminomethylpyridine-<i>N</i>,<i>N</i>')bis(nitrato-<i>O</i>)copper(II)
Kooijman, Huub; Spek, Anthony L.; Daniëlle Rehorst; Driessen, Willem L.; Jan Reedijk; Acta Crystallographica Section C 53 (1997) 1596–1598; doi:10.1107/S0108270197005118

data_2006639
_publ_section_title
;
 Bis(2-aminomethylpyridine-<i>N</i>,<i>N</i>')bis(nitrato-<i>O</i>)copper(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1596
_journal_page_last               1598
_journal_paper_doi               10.1107/S0108270197005118
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu (N O3)2 (C6 H8 N2)2]'
_chemical_formula_sum            'C12 H16 Cu N6 O6'
_chemical_formula_weight         403.84
_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'
_cell_angle_alpha                90
_cell_angle_beta                 98.955(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5236(8)
_cell_length_b                   8.9284(7)
_cell_length_c                   9.9279(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      14.16
_cell_measurement_theta_min      10.05
_cell_volume                     746.32(11)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLUTON (Spek, 1995)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'DIRDIF96 (Beurskens et al., 1996)'
_diffrn_measurement_device       'Enraf-Nonius CAD4-T with rotating anode'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1956
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.51
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type
;
semi-empirical, \y scan from 3 reflections (PLATON; Spek, 1990)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.032
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1703
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_obs          .028
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^)+(0.049P)^2^+0.523P]
where P = [max(F~o~^2^,0)+2F~c~^2^]/3
;
_refine_ls_wR_factor_all         0.078
_refine_ls_wR_factor_obs         .078
_reflns_number_observed          1557
_reflns_number_total             1703
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bm1138.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006639