Poly[[μ-1,3-bis(pyridin-3-yl)urea]bis(μ4-glutarato)dicopper(II)]
Ezenyilimba, Frederick C.; LaDuca, Robert L.; IUCrData 8 (2023) x230833–; doi:10.1107/S2414314623008337

data_1570007
_publ_section_title
;
 Poly[[\m-1,3-bis(pyridin-3-yl)urea]bis(\m4-glutarato)dicopper(II)]
;
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230833
_journal_paper_doi               10.1107/S2414314623008337
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Cu2 (C5 H6 O4)2 (C11 H10 N4 O)]'
_chemical_formula_moiety         'C21 H22 Cu2 N4 O9'
_chemical_formula_sum            'C21 H22 Cu2 N4 O9'
_chemical_formula_weight         601.50
_chemical_name_systematic
;
Poly[[\m-1,3-bis(pyridin-3-yl)urea]bis(\m~4~-glutarato)dicopper(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5042(11)
_cell_length_b                   13.3095(17)
_cell_length_c                   20.921(3)
_cell_measurement_reflns_used    5350
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.45
_cell_volume                     2321.7(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>COSMO</i> (Bruker, 2009)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>CrystalMaker</i> (Palmer, 2020)
;
_computing_publication_material
;
<i>Olex2</i> (Dolomanov <i>et al</i>., 2009)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18339
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.332
_diffrn_reflns_theta_min         1.824
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.597
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0481P)^2^+1.6221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                3163
_reflns_number_total             4229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4043.cif
_cod_data_source_block           I
_cod_database_code               1570007
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.832
_shelx_hkl_checksum              14577
_shelx_res_checksum              13876