Binuclear and chain-structure zinc(II) complexes constructed from 3,4-dimethoxy-<i>trans</i>-cinnamic acid and <i>N</i>-donor coligands 4-(1<i>H</i>-pyrazol-3-yl)pyridine and 4,4'-bipyridine
Wang, Yi-Long; Shao, Zhu-Jia; Qian, Shao-Song; Acta Crystallographica Section C 69 (2013) 471–475; doi:10.1107/S0108270113007075

data_2018942
_publ_section_title
;
 Binuclear and chain-structure zinc(II) complexes constructed from
 3,4-dimethoxy-<i>trans</i>-cinnamic acid and <i>N</i>-donor coligands
 4-(1<i>H</i>-pyrazol-3-yl)pyridine and 4,4'-bipyridine
;
_journal_coeditor_code           DT3018
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              471
_journal_page_last               475
_journal_paper_doi               10.1107/S0108270113007075
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn2 (C11 H11 O4)4 (C8 H7 N3)2] , 7H2 O'
_chemical_formula_moiety         'C60 H72 N6 O23 Zn2'
_chemical_formula_sum            'C60 H72 N6 O23 Zn2'
_chemical_formula_weight         1376.02
_chemical_name_systematic
;Tetrakis(\m-3,4-dimethoxy-<i>trans</i>-cinnamato-\k^2^<i>O</i>:<i>O</i>')bis[[4-(1<i>H</i>-pyrazol-3-yl)pyridine]zinc(II)]
heptahydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.042(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.1037(8)
_cell_length_b                   17.2675(8)
_cell_length_c                   14.9338(6)
_cell_measurement_reflns_used    6010
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.7
_cell_volume                     6473.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon'
_diffrn_measurement_method       \w
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33253
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_correction_T_min  0.8333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6010
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0626P)^2^+8.0375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                5030
_reflns_number_total             6010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dt3018.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018942
_cod_database_fobs_code          2018942