Di-μ-hydroxo-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] terephthalate octahydrate
Zhang, Hong-Mei; Lu, Li-Ping; Feng, Si-Si; Qin, Shi-Dong; Zhu, Miao-Li; Acta Crystallographica Section E 61 (2005) m1027–m1029; doi:10.1107/S160053680501322X

data_2205941
_publ_section_title
;Di-\m-hydroxo-bis[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 terephthalate octahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1027
_journal_page_last               m1029
_journal_paper_doi               10.1107/S160053680501322X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 (O H)2 (C12 H8 N2)2 (H2 O)2] (C8 H4 O4) , 8H2 O'
_chemical_formula_moiety         'C24 H22 Cu2 N4 O4 2+ , C8 H4 O4 2- , 8H2 O'
_chemical_formula_sum            'C32 H42 Cu2 N4 O16'
_chemical_formula_weight         865.78
_chemical_name_systematic
;
Di-\m-hydroxo-bis[aqua(1,10-phenanthroline-\k^2^N,N')copper(II)]
terephthalate octahydrate
;
_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           SHELXL97
_cell_angle_alpha                114.603(8)
_cell_angle_beta                 112.540(8)
_cell_angle_gamma                95.065(8)
_cell_formula_units_Z            1
_cell_length_a                   9.295(4)
_cell_length_b                   10.639(5)
_cell_length_c                   11.258(5)
_cell_measurement_reflns_used    279
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.89
_cell_measurement_theta_min      2.204
_cell_volume                     893.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.1067
_diffrn_reflns_av_sigmaI/netI    0.2866
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4159
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2960
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.1805
_refine_ls_R_factor_gt           0.0984
_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^)+(0.1026P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2533
_reflns_number_gt                1399
_reflns_number_total             2960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6188.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 
;
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               2205941
_cod_database_fobs_code          2205941