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_1565651
_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         'C35 H49 Cu2 N11 O4, 2(ClO4), H2 O'
_chemical_formula_sum            'C35 H51 Cl2 Cu2 N11 O13'
_chemical_formula_weight         1031.86
_chemical_name_common            Cu(2,5-pydc)(L)(ClO4)(H2O)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.2935(17)
_cell_length_b                   16.0983(10)
_cell_length_c                   9.4738(5)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.55
_cell_volume                     4315.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            100755
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.495
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.8978
_exptl_absorpt_correction_T_min  0.7341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 3471 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         11411
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+4.2690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                9205
_reflns_number_total             11411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-500-119240.cif
_cod_data_source_block           rf1287_3099
_cod_database_code               1565651
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.871