One-pot concomitant preparation of two copper(II) coordination polymers with different configurations of bridging bithiophene ligands
Shi, Zhi-Qiang; Ji, Ning-Ning; Hu, Hai-Liang; Acta Crystallographica Section C 76 (2020) 37–43; doi:10.1107/S2053229619016024

data_2021940
_publ_section_title
;
 One-pot concomitant preparation of two copper(II) coordination polymers
 with different configurations of bridging bithiophene ligands
;
_journal_coeditor_code           LF3106
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              37
_journal_page_last               43
_journal_paper_doi               10.1107/S2053229619016024
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cu2 (C14 H8 O5)2 (C14 H10 N4 S2) (H2 O)]'
_chemical_formula_moiety         'C42 H28 Cu2 N4 O11 S2'
_chemical_formula_sum            'C42 H28 Cu2 N4 O11 S2'
_chemical_formula_weight         955.88
_chemical_name_systematic
<i>catena</i>-Poly[\m-aqua-bis[\m-5,5'-bis(1<i>H</i>-imidazol-1-yl)-2,2'-bithiophene-\k^2^<i>N</i>:<i>N</i>']bis(\m~3~-4,4'-oxydibenzoato)-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'';\k^4^<i>O</i>:<i>O</i>',<i>O</i>'':<i>O</i>'-dicopper(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                74.487(5)
_cell_angle_beta                 87.709(5)
_cell_angle_gamma                79.511(6)
_cell_formula_units_Z            2
_cell_length_a                   11.140(3)
_cell_length_b                   12.522(4)
_cell_length_c                   14.911(5)
_cell_measurement_reflns_used    4709
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.29
_cell_volume                     1970.7(11)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2008)
;
_computing_publication_material
;
SHELXTL (Bruker, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10994
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.715
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                5741
_reflns_number_total             6892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3106sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        1970.6(11)
_cod_database_code               2021940
_shelx_estimated_absorpt_t_min   0.806
_shelx_estimated_absorpt_t_max   0.864
_shelx_hkl_checksum              50119
_shelx_res_checksum              52849
_cod_database_fobs_code 2021940