Poly[[(μ~3~-5,6-dicarboxybicyclo[2.2.2]oct-7-ene-2,3-dicarboxylato)(1,10-phenanthroline)copper(II)] monohydrate]
Liu, Yun-Yu; Zhuo, Yu-Jiang; Li, Xing-Qi; Ma, Ji-Cheng; Acta Crystallographica Section E 64 (2008) m1590–; doi:10.1107/S1600536808037999

data_2220122
_publ_section_title
;Poly[[(\m~3~-5,6-dicarboxybicyclo[2.2.2]oct-7-ene-2,3-dicarboxylato)(1,10-phenanthroline)copper(II)]
 monohydrate]
;
_journal_coeditor_code           CI2718
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1590
_journal_paper_doi               10.1107/S1600536808037999
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C12 H10 O8) (C12 H8 N2)], H2 O'
_chemical_formula_moiety         'C24 H18 Cu N2 O8, H2 O'
_chemical_formula_sum            'C24 H20 Cu N2 O9'
_chemical_formula_weight         543.96
_chemical_name_systematic
;
Poly[[(\m~3~-5,6-dicarboxybicyclo[2.2.2]oct-7-ene-2,3-dicarboxylato)(1,10-
phenanthroline)copper(II)] monohydrate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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
_cell_angle_beta                 95.244(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5900(4)
_cell_length_b                   15.1650(8)
_cell_length_c                   10.7490(6)
_cell_measurement_reflns_used    4555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      1.08
_cell_volume                     1069.73(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6580
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.374
_refine_ls_abs_structure_details 'Flack (1983), 1914 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0256P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                4343
_reflns_number_total             4555
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2718.cif
_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.

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 '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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1069.73(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2220122
_cod_database_fobs_code          2220122