Poly[[μ-1,4-bis(pyridin-4-ylmethyl)piperazine]bis[μ3-4-(2-carboxylatoethyl)benzoato]dicopper(II)]
Jia, Jason; LaDuca, Robert L.; IUCrData 8 (2023) x230745–; doi:10.1107/S2414314623007459

data_1569757
_publ_section_title
;
 Poly[[\m-1,4-bis(pyridin-4-ylmethyl)piperazine]bis[\m3-4-(2-carboxylatoethyl)benzoato]dicopper(II)]
;
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x230745
_journal_paper_doi               10.1107/S2414314623007459
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Cu2 (C9 H6 O4)2 (C16 H20 N4)]'
_chemical_formula_moiety         'C34 H32 Cu2 N4 O8'
_chemical_formula_sum            'C34 H32 Cu2 N4 O8'
_chemical_formula_weight         751.71
_chemical_name_systematic
Poly[[\m-1,4-bis(pyridin-4-ylmethyl)piperazine]bis[\m~3~-4-(2-carboxylatoethyl)benzoato]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   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                104.5230(10)
_cell_angle_beta                 93.0490(10)
_cell_angle_gamma                99.9660(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5431(8)
_cell_length_b                   9.7391(9)
_cell_length_c                   9.9667(9)
_cell_measurement_reflns_used    5378
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.20
_cell_volume                     786.57(13)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
COSMO (Bruker 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
CrystalMakerX (Palmer, 2020)
;
_computing_publication_material
;
OLEX2  (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         2.122
_diffrn_source                   'sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       plate
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0559P)^2^+0.6812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                2459
_reflns_number_total             2883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4195.cif
_cod_data_source_block           I
_cod_database_code               1569757
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.910
_shelx_hkl_checksum              7279
_shelx_res_checksum              14491