Controlled interpenetration of 4^4^ networks: syntheses and structures of two Cu~3~-cluster coordination polymers
Sun, Guanghui; Xie, Weilian; Xiao, Hong; Xu, Guohai; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618014262

data_2021320
_publ_section_title
;
 Controlled interpenetration of 4^4^ networks: syntheses and structures of
 two Cu~3~-cluster coordination polymers
;
_journal_coeditor_code           JX3020
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618014262
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu3 (C20 H12 O6)2 (C6 H14 N O3)2]'
_chemical_formula_moiety         'C52 H52 Cu3 N2 O18'
_chemical_formula_sum            'C52 H52 Cu3 N2 O18'
_chemical_formula_weight         1183.58
_chemical_name_systematic
Poly[bis{\m~4~-4,4'-[1,4-phenylenebis(oxy)]dibenzoato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''}bis{\m~2~-[bis(2-hydroxyethyl)amino]ethanolato-\k^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'':\k<i>O</i>}tricopper(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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'SHELXL-2018/3 (H\"ubschle, 2018)'
_cell_angle_alpha                90
_cell_angle_beta                 99.563(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0209(10)
_cell_length_b                   9.3823(5)
_cell_length_c                   16.6801(8)
_cell_measurement_reflns_used    5528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     2472.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 1999)
;
_computing_data_collection
;
SMART (Bruker, 1997)
;
_computing_data_reduction
;
SAINT (Bruker, 1999)
;
_computing_molecular_graphics
;
SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15743
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         1.632
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.4965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                4180
_reflns_number_total             5528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3020sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
;

2019-10-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C26 H26 Cu1.50 N O9'
_cod_original_formula_sum        'C26 H26 Cu1.50 N O9'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     591.79
_cod_database_code               2021320
_cod_database_fobs_code          2021320
_shelx_hkl_checksum              73427
_shelx_res_checksum              80170