Crystal structure of aqua-(2,2′-bipyridine-κ2 N,N′)(((3-nitrophenyl)sulfonyl)glycine-κ2 N,O)copper(II) dihydrate, C18H20CuN4O9S
Chen, Xiao-Miao; Liu, Zheng-Jun; Zhao, Rong-Fei; Cheng, Jing-Song; Qin, Lan; Long, Zhang-Di; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1141–1143; doi:10.1515/ncrs-2020-0206

data_8105402
_publ_section_title
;
 Crystal structure of aqua-(2,2&#x2032;-bipyridine-\k2
 N,N&#x2032;)(((3-nitrophenyl)sulfonyl)glycine-\k2 N,O)copper(II)
 dihydrate, C18H20CuN4O9S
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1141
_journal_page_last               1143
_journal_paper_doi               10.1515/ncrs-2020-0206
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C18 H16 Cu N4 O7 S, 2(H2 O)'
_chemical_formula_sum            'C18 H20 Cu N4 O9 S'
_chemical_formula_weight         531.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90.490(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4177(5)
_cell_length_b                   17.9018(5)
_cell_length_c                   7.4580(2)
_cell_measurement_reflns_used    3731
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.81801
_cell_volume                     2191.87(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18758
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         4.222
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       plate
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0246P)^2^+1.4695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3451
_reflns_number_total             4929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0206_suppl.cif
_cod_data_source_block           new
_cod_database_code               8105402
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.672
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 H7A(H7B), H8A(H8B), H9A(H9B)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C18(H18)
;