Syntheses, Structure, and Properties of the Metal Complexes with 3-(2-Pyridyl)pyrazole-Based Ligands: Tuning the Complex Structures by Ligand Modifications
Zou, Ru-Qiang; Liu, Chun-Sen; Huang, Zheng; Hu, Tong-Liang; Bu, Xian-He; Crystal Growth & Design 6 (2006) 99–; doi:10.1021/cg050210t

data_4504493
_publ_section_title
;
 Syntheses, Structure, and Properties of the Metal Complexes with
 3-(2-Pyridyl)pyrazole-Based Ligands:&#x2009; Tuning the Complex
 Structures by Ligand Modifications
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              99
_journal_paper_doi               10.1021/cg050210t
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C54 H42 Cd N12 O2, 2(Cl O4), 2.5(H2 O)'
_chemical_formula_structural     'Cd 2+, 3(C18 H14 N4), 2(Cl O4 -), 2.5(H2 O)'
_chemical_formula_sum            'C54 H47 Cd Cl2 N12 O10.5'
_chemical_formula_weight         1215.34
_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                83.104(7)
_cell_angle_beta                 75.796(7)
_cell_angle_gamma                79.584(7)
_cell_formula_units_Z            2
_cell_length_a                   12.485(5)
_cell_length_b                   15.142(6)
_cell_length_c                   15.190(6)
_cell_measurement_reflns_used    1054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.79
_cell_measurement_theta_min      3.21
_cell_volume                     2729.3(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART, BRUKER 1998'
_computing_data_reduction        'SAINT, BRUKER 1998'
_computing_molecular_graphics    'SHELXTL SHELDRICK, 1997B'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997A)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997A)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER CCD AREA-DETECTOR'
_diffrn_measurement_method       '\F AND \W 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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15859
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.784585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; bruker, 1996)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                6355
_reflns_number_total             11083
_reflns_threshold_expression     I>2s\(I)
_cod_data_source_file            cg050210tsi20051104_022830.cif
_cod_data_source_block           4
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2729.4(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C54 H47 Cd Cl2 N12 O10.50'
_cod_database_code               4504493