Crystal structure of bis(diaqua-bis(1,10-phenanthroline)zinc(II)) hexaaquazinc(II) bis(1,3,5-benzenetricarboxylate) hydrate, [Zn(H2O)2(C12H8N2)2]2[Zn(H2O)6](C9H3O6)2 · 19.5H2O
Zhaoxun Lian; Ning Zhao; Jiamin Zhang; Yongqing Gu; Xiabo Li; Bo Tang; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 399–; doi:

data_8102446
_publ_section_title
;
 Crystal structure of bis(diaqua-bis(1,10-phenanthroline)zinc(II))
 hexaaquazinc(II) bis(1,3,5-benzenetricarboxylate) hydrate,
 [Zn(H2O)2(C12H8N2)2]2[Zn(H2O)6](C9H3O6)2 &#x00B7; 19.5H2O
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              399
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C66 H97 N8 O41.5 Zn3'
_chemical_formula_weight         1862.63
_chemical_name_systematic
;
Bis(diaqua-bis(1,10-phenanthroline)-zinc(ii))hexaaqua-zinc(ii)
bis(1,3,5-benzenetricarboxyalte) hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.05
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7624(16)
_cell_length_b                   18.957(2)
_cell_length_c                   18.057(2)
_cell_measurement_reflns_used    23614
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     4368.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2000)'
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23614
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1408P)^2^+4.7269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                6363
_reflns_number_total             8564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2620.cff
_cod_data_source_block           I
_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.

'_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        4368.8(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C66 H97 N8 O41.50 Zn3'
_cod_database_code               8102446