[2,6-Bis(3,5-dimethylpyrazol-1-ylmethyl-κ<i>N</i>^2^)pyridine-κ<i>N</i>]bis(thiocyanato-<i>N</i>)copper(II)
Manikandan, Palanichamy; Justin Thomas, K. R.; Manoharan, Periakaruppan T.; Acta Crystallographica Section C 56 (2000) 308–309; doi:10.1107/S0108270199015711

data_2010777
_publ_section_title
'[2,6-Bis(3,5-dimethylpyrazol-1-ylmethyl-\k<i>N</i>^2^)pyridine-\k<i>N</i>]bis(thiocyanato-<i>N</i>)copper(II)'
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              308
_journal_page_last               309
_journal_paper_doi               10.1107/S0108270199015711
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '[Cu (C N S )2 (C17 H21 N5)]'
_chemical_formula_sum            'C19 H21 Cu N7 S2'
_chemical_formula_weight         475.09
_chemical_name_common
;
[2,6-Bis(3,5-dimethylpyrazol-1-ylmethyl)pyridine]copper(II)thiocyanate
;
_chemical_name_systematic
;
[2,6-Bis(3,5-dimethylpyrazol-1-ylmethyl-\kN^2^)pyridine-\kN]
bis(thiocyanato-N)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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.382(5)
_cell_length_b                   12.162(4)
_cell_length_c                   15.855(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     2135.8(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .915
_diffrn_measured_fraction_theta_max .915
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_av_sigmaI/netI    .018
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3237
_diffrn_reflns_theta_full        59.91
_diffrn_reflns_theta_max         59.91
_diffrn_reflns_theta_min         4.34
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_T_max  .503
_exptl_absorpt_correction_T_min  .337
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .561
_refine_diff_density_min         -.519
_refine_ls_extinction_coef       .0017(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0979P)^2^+1.3220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .135
_reflns_number_gt                2649
_reflns_number_total             3057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1259.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0979P)^2^+1.3220P] 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^)+(0.0979P)^2^+1.3220P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2135.8(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010777
_cod_database_fobs_code          2010777