Synthesis, Structure, and Thermophysical Properties of an Energetic Complex Co(3-(2-pyridyl)-5-(3′-pyridyl)-1H-1,2,4-triazole)3·H2O
Li, Bing; Wei, Qing; Yang, Qi; Chen, Sanping; Gao, Shengli; Journal of Chemical & Engineering Data 56 (2011) 3043–; doi:10.1021/je2000364

data_1501656
_publ_section_title
;
 Synthesis, Structure, and Thermophysical Properties of an Energetic
 Complex
 Co(3-(2-pyridyl)-5-(3&#x2032;-pyridyl)-1H-1,2,4-triazole)3&#x00B7;H2O
;
_journal_issue                   7
_journal_name_full               'Journal of Chemical &amp; Engineering Data'
_journal_page_first              3043
_journal_paper_doi               10.1021/je2000364
_journal_volume                  56
_journal_year                    2011
_chemical_formula_sum            'C36 H26 Co N15 O'
_chemical_formula_weight         743.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.022(3)
_cell_angle_beta                 71.794(2)
_cell_angle_gamma                66.990(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3230(18)
_cell_length_b                   11.261(2)
_cell_length_c                   16.139(3)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.8547
_cell_measurement_theta_min      2.2725
_cell_volume                     1628.5(5)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       \w
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.1054
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8235
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.98
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.8820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5709
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                2989
_reflns_number_total             5709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            je2000364_si_001.cif
_cod_data_source_block           xb3707_0m
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501656