Crystal structure of tetrakis(m-4,4'-bipyridine-N,N')-octa(cyanoaceto)tetrazinc(II) — water (1:2), Zn4(C10H8N2)4(C3H2NO2)8 · 2H2O
Xun Feng; Tie-Chen Feng; Jian-She Zhao; Xin-Ge Shi; Fang Ruan; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 541–; doi:

data_8102489
_publ_section_title
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 Crystal structure of
 tetrakis(m-4,4'-bipyridine-N,N')-octa(cyanoaceto)tetrazinc(II) ---
 water (1:2), Zn4(C10H8N2)4(C3H2NO2)8 &#x00B7; 2H2O
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              541
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C64 H52 N16 O18 Zn4'
_chemical_formula_sum            'C64 H52 N16 O18 Zn4'
_chemical_formula_weight         1594.70
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.204(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.914(2)
_cell_length_b                   17.122(2)
_cell_length_c                   15.8725(13)
_cell_measurement_reflns_used    6728
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.099
_cell_measurement_theta_min      2.417
_cell_volume                     6574.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_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            16885
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  0.8261
_exptl_absorpt_correction_T_min  0.7498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.185
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.1151
_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^)+(0.0907P)^2^+349.5585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                4808
_reflns_number_total             5645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2679.cff
_cod_data_source_block           g
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        6574.9(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102489