Di-μ-adipato-κ^6^<i>O</i>,<i>O</i>':<i>O</i>'';<i>O</i>:<i>O</i>',<i>O</i>''-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>)zinc(II)]
Ding, Cai-Feng; Zhang, Shu-Sheng; Zhu, Mei; Li, Xue-Mei; Xu, Hong; Ouyang, Ping-Kai; Acta Crystallographica Section E 61 (2005) m147–m148; doi:10.1107/S160053680403288X

data_2204877
_publ_section_title
Di-\m-adipato-\k^6^<i>O</i>,<i>O</i>':<i>O</i>'';<i>O</i>:<i>O</i>',<i>O</i>''-bis[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>)zinc(II)]
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m147
_journal_page_last               m148
_journal_paper_doi               10.1107/S160053680403288X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn2 (C6 H8 O4)2 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C36 H36 N4 O10 Zn2'
_chemical_formula_sum            'C36 H36 N4 O10 Zn2'
_chemical_formula_weight         815.42
_chemical_name_systematic
;
di-\m-adipato-\k^6^O,O':O'';O:O',O''-bis[aqua(1,10-phenanthroline-
\k^2^N,N')zinc(II)]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.9710(10)
_cell_angle_beta                 75.5080(10)
_cell_angle_gamma                72.0770(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1984(4)
_cell_length_b                   9.7549(5)
_cell_length_c                   11.8636(6)
_cell_measurement_reflns_used    3889
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.28
_cell_volume                     841.48(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_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  0.0091
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4743
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.8899
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0373P)^2^+0.2537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3094
_reflns_number_total             3228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6431.cif
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2017-06-04
Formula fixed to be consistent with Z value
                 miguel
;
_cod_original_formula_moiety     'C18 H18 N2 O5 Zn'
_cod_original_formula_sum        'C18 H18 N2 O5 Zn'
_cod_original_formula_weight     407.71
_cod_database_code               2204877
_cod_database_fobs_code          2204877