Solvent induced reactivity of 3,5-dimethylpyrazole towards zinc (II) carboxylates
Sarma, Rupam; Kalita, Dipjyoti; Baruah, Jubaraj B.; Dalton Transactions  (2009) 7428–7436; doi:10.1039/b905534g

data_7002154
_publ_section_title
;
 Solvent induced reactivity of 3,5-dimethylpyrazole towards zinc (II)
 carboxylates
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7428
_journal_page_last               7436
_journal_paper_doi               10.1039/b905534g
_journal_year                    2009
_chemical_formula_sum            'C51 H56 N13 O18 Zn2'
_chemical_formula_weight         1269.83
_chemical_name_systematic
;
?
;
_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                76.935(4)
_cell_angle_beta                 82.892(6)
_cell_angle_gamma                84.316(6)
_cell_formula_units_Z            2
_cell_length_a                   12.7147(12)
_cell_length_b                   14.2450(14)
_cell_length_c                   17.2331(14)
_cell_measurement_reflns_used    3564
_cell_measurement_temperature    296(2)
_cell_volume                     3008.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11927
_diffrn_reflns_theta_full        17.52
_diffrn_reflns_theta_max         17.52
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.701
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1737P)^2^+18.3964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2444
_refine_ls_wR_factor_ref         0.2604
_reflns_number_gt                2998
_reflns_number_total             3797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905534g.txt
_cod_data_source_block           rs1
_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 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7002154