Crystal structure of poly-[(μ2(carboxylatomethyl)((3-nitrophenyl)sulfonyl)amido-κ3 N: O:O′)(μ2-4,4′-bipyridine-κ2 N:N′)copper(II)], C18H14CuN4O6S
Liu, Zheng-Jun; Chen, Xiao-Miao; Cheng, Jing-Song; Deng, Tao-Li; Qin, Lan; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 547–548; doi:10.1515/ncrs-2018-0550

data_8105775
_publ_section_title
;
 Crystal structure of
 poly-[(\m2(carboxylatomethyl)((3-nitrophenyl)sulfonyl)amido-\k3 N:
 O:O&#x2032;)(\m2-4,4&#x2032;-bipyridine-\k2 N:N&#x2032;)copper(II)],
 C18H14CuN4O6S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              547
_journal_page_last               548
_journal_paper_doi               10.1515/ncrs-2018-0550
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C18 H14 Cu N4 O6 S'
_chemical_formula_sum            'C18 H14 Cu N4 O6 S'
_chemical_formula_weight         477.93
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   31.125(3)
_cell_length_b                   31.125(3)
_cell_length_c                   10.133(2)
_cell_measurement_reflns_used    5074
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.805
_cell_measurement_theta_min      2.267
_cell_volume                     8501(2)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) [17]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [17]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [16]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015) [15]'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.380
_diffrn_reflns_theta_min         1.308
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.8073
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       block
_exptl_crystal_F_000             4374
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0408P)^2^+11.1143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3698
_reflns_number_total             4720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0550_suppl.cif
_cod_data_source_block           111
_cod_original_cell_volume        8501(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               8105775
_shelx_estimated_absorpt_t_max   0.770
_shelx_estimated_absorpt_t_min   0.726
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
;