Polynuclear and coordination polymers of copper(II) complexes assembled by flexible polyamines and bridging rigid N-heterocyclic multicarboxylates
Louka, Febee R.; Haq, Sabriah J.; Guidry, Hollie R.; Williams, Bailey R.; Henary, Maher M.; Fischer, Roland C.; Torvisco, Ana; Massoud, Salah S.; Mautner, Franz A.; Inorganica Chimica Acta 500 (2020) 119240–; doi:10.1016/j.ica.2019.119240

data_1565649
_publ_section_title
;
 Polynuclear and coordination polymers of copper(II) complexes assembled
 by flexible polyamines and bridging rigid N-heterocyclic
 multicarboxylates
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119240
_journal_paper_doi               10.1016/j.ica.2019.119240
_journal_volume                  500
_journal_year                    2020
_chemical_formula_moiety         'C18 H32 Cu3 N10 O10, 4(H2 O)'
_chemical_formula_sum            'C18 H40 Cu3 N10 O14'
_chemical_formula_weight         811.22
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 117.759(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2688(12)
_cell_length_b                   7.9693(7)
_cell_length_c                   14.6270(12)
_cell_measurement_reflns_used    8423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.35
_cell_measurement_theta_min      2.73
_cell_volume                     1471.9(2)
_computing_cell_refinement       'Bruker SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23445
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.647
_exptl_absorpt_coefficient_mu    2.232
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0241P)^2^+4.1921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2190
_reflns_number_total             2592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-500-119240.cif
_cod_data_source_block           AT806_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565649
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.916