Structure of (nitrato-<i>O</i>)(nitrato-<i>O</i>,<i>O</i>')tris(pyridazine-<i>N</i>)copper(II)
Otieno, T.; Rettig, S. J.; Thompson, R. C.; Trotter, J.; Acta Crystallographica Section C 49 (1993) 2067–2070; doi:10.1107/S0108270193004986

data_2001135
_publ_section_title
;Structure of
 (nitrato-<i>O</i>)(nitrato-<i>O</i>,<i>O</i>')tris(pyridazine-<i>N</i>)copper(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2067
_journal_page_last               2070
_journal_paper_doi               10.1107/S0108270193004986
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H12 Cu N8 O6'
_chemical_formula_weight         427.82
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 92.220(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.3900(10)
_cell_length_b                   15.5850(10)
_cell_length_c                   13.0580(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      106.4
_cell_measurement_theta_min      75.0
_cell_volume                     1706.2(3)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4045
_diffrn_reflns_theta_max         155
_diffrn_standards_decay_%        21
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       1.49E-5(15)
_refine_ls_extinction_method     Secondary
_refine_ls_goodness_of_fit_obs   2.83
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2772
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          2772
_reflns_number_total             3640
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cd1045.cif
_cod_data_source_block           cd1045_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2001135