Poly[[bis[μ4-3-(2-carboxylatophenyl)propionato]{N-[2-(pyridine-3-amido)ethyl]nicotinamide}dicopper(II)] pentahydrate]
Gaskin, Gabrielle J.; LaDuca, Robert L.; IUCrData 8 (2023) x230622–; doi:10.1107/S2414314623006223

data_1569592
_publ_contact_author             'LaDuca, Robert L.'
_publ_section_title
;
 Poly[[bis[\m4-3-(2-carboxylatophenyl)propionato]{N-[2-(pyridine-3-amido)ethyl]nicotinamide}dicopper(II)]
 pentahydrate]
;
_journal_coeditor_code           ZL4055
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x230622
_journal_paper_doi               10.1107/S2414314623006223
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Cu2 (C10 H8 O4)2 (C14 H14 N4 O2)], 5H2 O'
_chemical_formula_moiety         'C34 H30 Cu2 N4 O10, 5(H2 O)'
_chemical_formula_sum            'C34 H40 Cu2 N4 O15'
_chemical_formula_weight         871.78
_chemical_name_systematic
'Poly[[bis[\m~4~-3-(2-carboxylatophenyl)propionato]{<i>N</i>-[2-(pyridine-3-amido)ethyl]nicotinamide}dicopper(II)] pentahydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.396(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.558(10)
_cell_length_b                   14.873(5)
_cell_length_c                   9.146(3)
_cell_measurement_reflns_used    2345
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.63
_cell_volume                     3708(2)
_computing_cell_refinement
;
SAINT v8.34A (Bruker, 2014)
;
_computing_data_collection
;
<i>COSMO</i> V1.61 Bruker, 2009)
;
_computing_data_reduction
;
SAINT v8.34A (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>CrystalMaker X</i> (Palmer, 2020)
;
_computing_publication_material
;
Olex2 1.3-ac4 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14392
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_min         1.494
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5596
_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    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.111
_refine_diff_density_max         1.678
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0792
_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^)+(0.1316P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2297
_reflns_number_gt                2011
_reflns_number_total             3393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4055.cif
_cod_data_source_block           I
_cod_original_cell_volume        3709(2)
_cod_database_code               1569592
_shelx_estimated_absorpt_t_min   0.723
_shelx_estimated_absorpt_t_max   0.876
_shelx_hkl_checksum              12723
_shelx_res_checksum              21527