Structural and spectral diversities in copper(II) complexes of 2,6-bis(3,5-dimethylpyrazol-1-ylmethyl)pyridine ‡
Manikandan, Palanichamy; Justin Thomas, K. R.; Manoharan, Periakaruppan T.; Journal of the Chemical Society, Dalton Transactions  (2000) 2779–; doi:10.1039/b002289f

data_7009609
_publ_section_title
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 Structural and spectral diversities in copper(II) complexes of
 2,6-bis(3,5-dimethylpyrazol-1-ylmethyl)pyridine&#x200A;&#x2021;
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_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2779
_journal_paper_doi               10.1039/b002289f
_journal_year                    2000
_chemical_formula_sum            'C17 H21 Br2 Cu N5'
_chemical_formula_weight         518.74
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.401(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.8585(11)
_cell_length_b                   15.843(8)
_cell_length_c                   15.4787(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     1911.1(10)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software'
_computing_data_reduction        MolEN
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1825
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  1h
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.334
_exptl_absorpt_correction_T_max  99.92
_exptl_absorpt_correction_T_min  47.90
_exptl_absorpt_correction_type   'PSI Scans'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.158
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_obs          0.0304
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+4.4150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0873
_refine_ls_wR_factor_obs         0.0768
_reflns_number_observed          1430
_reflns_number_total             1693
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002289f.txt
_cod_data_source_block           CuLBr2
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+4.4150P] 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^)+(0.0444P)^2^+4.4150P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7009609