Bis[3,6-bis(6-methyl-2-pyridyl)pyridazine-κ^2^<i>N</i>^2^,<i>N</i>^3^]chlorocopper(II) perchlorate
Choi, Ki-Young; Sung, Nack-Do; Yun, Ki-Seob; Park, Young-Soo; Kim, Jin-Gyu; Suh, Il-Hwan; Acta Crystallographica Section C 57 (2001) 47–48; doi:10.1107/S0108270100015171

data_2011732
_publ_section_title
;Bis[3,6-bis(6-methyl-2-pyridyl)pyridazine-\k^2^<i>N</i>^2^,<i>N</i>^3^]chlorocopper(II)
 perchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              47
_journal_page_last               48
_journal_paper_doi               10.1107/S0108270100015171
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C16 H14 N4)2 Cl] , Cl O4'
_chemical_formula_moiety         'C32 H28 Cl Cu N8 + , Cl O4 -'
_chemical_formula_sum            'C32 H28 Cl2 Cu N8 O4'
_chemical_formula_weight         723.06
_chemical_name_systematic
;
Bis-[3,6-bis(6-methyl-2-pyridyl)pyridazine-\k^2^N^2^,N^3^]chlorocopper(II)
perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.439(8)
_cell_angle_beta                 96.573(14)
_cell_angle_gamma                104.249(11)
_cell_formula_units_Z            2
_cell_length_a                   7.3928(18)
_cell_length_b                   14.1176(11)
_cell_length_c                   15.7262(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.29
_cell_measurement_theta_min      11.43
_cell_volume                     1576.1(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled \w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .072
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6050
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .915
_exptl_absorpt_correction_T_max  .987
_exptl_absorpt_correction_T_min  .666
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             742
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .01
_refine_diff_density_max         .58
_refine_diff_density_min         -.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5821
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          .107
_refine_ls_R_factor_gt           .060
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0632P)^2^+1.2920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .153
_reflns_number_gt                3839
_reflns_number_total             5821
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1109.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0632P)^2^+1.2920P] 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^)+(0.0632P)^2^+1.2920P] 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               2011732
_cod_database_fobs_code          2011732