Three Metal Complexes Derived from 3-Methyl-1H-Pyrazole-4-Carboxylic Acid: Synthesis, Crystal Structures, Luminescence and Electrocatalytic Properties
Liu, Qi; Liu, Jing; Cheng, Mei-Ling; Yu, Lili; Chen, Sheng-Chun; Shao, Yongliang; Zhai, Changwei; Yin, Fengxiang; RSC Adv.  (2016) –; doi:10.1039/C6RA10989F

data_7225339
_publ_section_title
;
 Three Metal Complexes Derived from 3-Methyl-1H-Pyrazole-4-Carboxylic
 Acid: Synthesis, Crystal Structures, Luminescence and Electrocatalytic
 Properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA10989F
_journal_year                    2016
_chemical_formula_sum            'C16 H30 Cl2 Co N6 O8'
_chemical_formula_weight         564.29
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-10 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.817(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.231(4)
_cell_length_b                   16.953(8)
_cell_length_c                   9.447(4)
_cell_measurement_reflns_used    2120
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.113
_cell_measurement_theta_min      2.496
_cell_volume                     1298.9(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7279
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.916
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             586
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                1824
_reflns_number_total             2547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra10989f2.cif
_cod_data_source_block           lqco1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1299.0(10)
_cod_database_code               7225339