Structure of [Cu(CN)(py)~2~]
Olmstead, M. M.; Speier, G.; Szabó, L.; Acta Crystallographica Section C 49 (1993) 370–372; doi:10.1107/S0108270192009326

data_2001998
_publ_section_title
;
 Structure of [Cu(CN)(py)~2~]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              370
_journal_page_last               372
_journal_paper_doi               10.1107/S0108270192009326
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H10 Cu N3'
_chemical_formula_weight         247.8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 119.440(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.082(2)
_cell_length_b                   31.835(7)
_cell_length_c                   9.000(2)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    130
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     2266.1(9)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5533
_diffrn_reflns_theta_max         55.0
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.90
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.65
_refine_ls_goodness_of_fit_obs   1.60
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2695
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F)+0.0003F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          2695
_reflns_number_total             2782
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            al1021.cif
_cod_data_source_block           al1021_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0003F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+0.0003F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2266.0(10)
_cod_original_formula_sum        'C11 H10 Cu1 N3'
_cod_database_code               2001998