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_7200960
_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         'C39 H36 N7 O10 Zn3, Cl O4, Cl O4, 2O'
_chemical_formula_sum            'C39 H40 Cl2 N7 O20 Zn3'
_chemical_formula_weight         1193.79
_chemical_name_common
;
Polymeric tetra-mu-formato-diaqua-3.5kis(4,4-
bipyridyl)trizinc(ii) bis(perchlorate)dihydrate
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.078(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.8795(12)
_cell_length_b                   19.1415(8)
_cell_length_c                   21.2041(9)
_cell_measurement_reflns_used    5242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.22
_cell_volume                     9244.2(7)
_computing_cell_refinement       'Bruker SAINT v6.45a'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT v6.45a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47926
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         7886
_refine_ls_number_restraints     686
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0532P)^2^+32.1886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                6255
_reflns_number_total             7886
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b901607d.txt
_cod_data_source_block           CCDC_699370
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7200960