Drastic steric effects from, respectively, a hydrogen, a methyl and an ethyl group on the coordination network of a zinc(II)‒4,4′-bipyridine‒carboxylato ternary system
Phuengphai, Pongthipun; Youngme, Sujittra; Kongsaeree, Palangpon; Pakawatchai, Chaveng; Chaichit, Narongsak; Teat, Simon J.; Gamez, Patrick; Reedijk, Jan; CrystEngComm 11 (2009) 1723–; doi:10.1039/b901607d

data_7200961
_publ_section_title
;
 Drastic steric effects from, respectively, a hydrogen, a methyl and an
 ethyl group on the coordination network of a
 zinc(II)--4,4&#x2032;-bipyridine--carboxylato ternary system
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1723
_journal_paper_doi               10.1039/b901607d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C38 H40 N6 O10 Zn3, 2(F6 P),O2'
_chemical_formula_sum            'C38 H44 F12 N6 O12 P2 Zn3'
_chemical_formula_weight         1262.84
_chemical_name_common
;
Polymeric tetra-mu-acetato-diaqua-tris(4,4-
bipyridyl)trizinc(ii) bis(hexafluorophosphate)monohydrate
;
_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                101.558(2)
_cell_angle_beta                 116.757(2)
_cell_angle_gamma                95.574(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6952(7)
_cell_length_b                   11.4831(7)
_cell_length_c                   11.7638(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      2.02
_cell_volume                     1234.58(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9242
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6707
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0648
_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^)+(0.1330P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                4825
_reflns_number_total             6707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901607d.txt
_cod_data_source_block           CCDC_699371
_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_cell_volume        1234.58(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200961