Auxiliary ligand-directed synthesis of a series of Cd(ii)/Co(ii) coordination polymers with methylenebis(3,5-dimethylpyrazole): syntheses, crystal structures, and properties.
Guo, Xiang-Guang; Yang, Wen-Bin; Wu, Xiao-Yuan; Zhang, Qi-Kai; Lin, Lang; Yu, Rongmin; Chen, Hui-Fen; Lu, Can-Zhong; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15106–15112; doi:10.1039/c3dt51574e

data_7023608
_publ_section_title
;
 Auxiliary ligand-directed synthesis of a series of Cd(ii)/Co(ii)
 coordination polymers with methylenebis(3,5-dimethylpyrazole): syntheses,
 crystal structures, and properties.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15106
_journal_page_last               15112
_journal_paper_doi               10.1039/c3dt51574e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C19 H23 Cd N4 O5.5'
_chemical_formula_weight         507.79
_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                99.587(14)
_cell_angle_beta                 109.51(2)
_cell_angle_gamma                107.60(3)
_cell_formula_units_Z            2
_cell_length_a                   9.17(2)
_cell_length_b                   11.31(2)
_cell_length_c                   11.92(3)
_cell_measurement_reflns_used    669
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3986
_cell_measurement_theta_min      3.1249
_cell_volume                     1060(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SCXmini CCD'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9186
_diffrn_reflns_theta_full        27.34
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.8561
_exptl_absorpt_correction_T_min  0.7911
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.850
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0640P)^2^+1.3995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                3805
_reflns_number_total             4747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51574e.txt
_cod_data_source_block           a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19 H23 Cd N4 O5.50'
_cod_database_code               7023608