<i>catena</i>-Poly[[[(4,7-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-terephthalato-κ^2^<i>O</i>:<i>O</i>'] terephthalic acid hemisolvate]
Wen, Yi-Hang; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1865–m1865; doi:10.1107/S1600536807027663

data_2214453
_publ_section_title
;<i>catena</i>-Poly[[[(4,7-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-terephthalato-\k^2^<i>O</i>:<i>O</i>']
 terephthalic acid hemisolvate]
;
_journal_coeditor_code           XU2271
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1865
_journal_page_last               m1865
_journal_paper_doi               10.1107/S1600536807027663
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C14 H12 N2)], 0.5C8 H6 O4'
_chemical_formula_moiety         'C22 H16 Cu N2 O4, 0.5(C8 H6 O4)'
_chemical_formula_sum            'C26 H19 Cu N2 O6'
_chemical_formula_weight         518.97
_chemical_name_systematic
;
catena-Poly[[[(4,7-dimethyl-1,10-phenanthroline-\
\k^2^N,N')copper(II)]-\m-terephthalato-\k^2^O:O']
terephthalic acid hemisolvate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.841(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.764(5)
_cell_length_b                   17.769(5)
_cell_length_c                   14.749(5)
_cell_measurement_reflns_used    5331
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     4348(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystaClear
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16066
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalStructure; Rigaku, 2000)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.41
_refine_diff_density_min         -0.88
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4914
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.16
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.066
_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^)+(0.1414P)^2^+6.3201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.209
_refine_ls_wR_factor_ref         0.225
_reflns_number_gt                4295
_reflns_number_total             4914
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2271.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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214453
_cod_database_fobs_code          2214453