Crystal structure of tetraaquabis(pyridine-4-carboxamide-N)zinc(II) 1,5-naphthalenedisulfonate — isonicotinamide — water (1:2:4), [Zn(H2O)4(C6H6N2O)2][C10H6S2O6] · 2C6H6N2O · 4H2O
Zhao, Ning; Lian, Zhaoxun; Liu, Ping; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 461–462; doi:10.1524/ncrs.2010.0202

data_8102741
_publ_section_title
;
 Crystal structure of tetraaquabis(pyridine-4-carboxamide-N)zinc(II)
 1,5-naphthalenedisulfonate --- isonicotinamide --- water (1:2:4),
 [Zn(H2O)4(C6H6N2O)2][C10H6S2O6] &#x00B7; 2C6H6N2O &#x00B7; 4H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              461
_journal_page_last               462
_journal_paper_doi               10.1524/ncrs.2010.0202
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety
'C12 H20 N4 O6 Zn, C10 H6 O6 S2, 2(C6 H6 N2 O), 4(H2 O)'
_chemical_formula_sum            'C34 H46 N8 O18 S2 Zn'
_chemical_formula_weight         984.28
_chemical_name_systematic
;
Tetraaqua-bis(pyridine-4-carboxamide-N) zinc(ii) 
1,5-Naphthalenedisulfonate tetrahydrate isonicotinamide clathrate
;
_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
_cell_angle_alpha                70.83(5)
_cell_angle_beta                 74.81(5)
_cell_angle_gamma                78.29(5)
_cell_formula_units_Z            1
_cell_length_a                   10.366(6)
_cell_length_b                   10.920(6)
_cell_length_c                   10.941(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1119.6(11)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean no
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Ltd  CrysAlis CCD'
_diffrn_measurement_method       'a kappa geometry'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8855
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED, Oxford Diffraction Ltd.'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0322(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0891P)^2^+0.1643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                3590
_reflns_number_total             3956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3030.cff
_cod_data_source_block           I
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1119.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102741