Poly[(μ~3~-5-hydroxyisophthalato)[μ~2~-1,1'-(1,4-phenylene)bis(1<i>H</i>-imidazole)]copper]
Tao, Hong-Hong; Chen, Yu-Han; Liu, Ya-Sai; Deji, Zhuo-Ga; IUCrData 1 (2016) x161802–; doi:10.1107/S2414314616018022

data_1544583
_publ_section_title
;
 Poly[(\m~3~-5-hydroxyisophthalato)[\m~2~-1,1'-(1,4-phenylene)bis(1<i>H</i>-imidazole)]copper]
;
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161802
_journal_paper_doi               10.1107/S2414314616018022
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Cu (C8 H4 O5) (C12 H10 N4)]'
_chemical_formula_moiety         'C20 H14 Cu N4 O5'
_chemical_formula_sum            'C20 H14 Cu N4 O5'
_chemical_formula_weight         453.89
_chemical_name_systematic
Poly[(\m~3~-5-hydroxyisophthalato)[\m~2~-1,1'-(1,4-phenylene)bis(1<i>H</i>-imidazole)]copper]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                66.38(3)
_cell_angle_beta                 82.99(4)
_cell_angle_gamma                61.08(2)
_cell_formula_units_Z            2
_cell_length_a                   9.948(8)
_cell_length_b                   9.955(7)
_cell_length_c                   12.043(9)
_cell_measurement_reflns_used    2197
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     952.6(13)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10124
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.380
_diffrn_reflns_theta_min         1.853
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2001)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.686
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.2061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                3126
_reflns_number_total             4299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4014sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        952.6(12)
_cod_database_code               1544583
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.815
_shelx_hkl_checksum              81993
_shelx_res_checksum              40768
_cod_database_fobs_code 1544583