The crystal structure of (tris(2-benzimidazolylmethyl)amine)-benzoato-copper(II) perchlorate monohydrate, CuC31H28N7O7Cl
Li, Ji; Miao, Mingzhi; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 51–53; doi:10.1515/ncrs-2022-0426

data_8107350
_publ_section_title
;
 The crystal structure of
 (tris(2-benzimidazolylmethyl)amine)-benzoato-copper(II) perchlorate
 monohydrate, CuC31H28N7O7Cl
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              51
_journal_page_last               53
_journal_paper_doi               10.1515/ncrs-2022-0426
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C31 H26 Cu N7 O2, Cl O4, H2 O'
_chemical_formula_sum            'C31 H28 Cl Cu N7 O7'
_chemical_formula_weight         709.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                100.297(2)
_cell_angle_beta                 98.411(2)
_cell_angle_gamma                112.774(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1386(6)
_cell_length_b                   12.1155(8)
_cell_length_c                   14.1972(8)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    250.00
_cell_measurement_theta_max      56.29
_cell_measurement_theta_min      2.83
_cell_volume                     1536.78(17)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2003) [1]'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2003)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2006)[5]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[5]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [2-3]'
_computing_structure_solution    'ShelXS (Sheldrick, 2015) [2-3]'
_diffrn_ambient_temperature      250.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31453
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.171
_diffrn_reflns_theta_min         2.833
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.702
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick, 2008) [6]'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0089(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0605P)^2^+1.6130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4653
_reflns_number_total             6297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0426_suppl.cif
_cod_data_source_block           I
_cod_original_cell_volume        1536.78(16)
_cod_database_code               8107350
_shelx_estimated_absorpt_t_max   0.705
_shelx_estimated_absorpt_t_min   0.602
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All O(H,H) groups 
2.a Free rotating group: 
 O7(H7B,H7C) 
2.b Secondary CH2 refined with riding coordinates: 
 C9(H9A,H9B), C17(H17A,H17B), C1(H1A,H1B) 
2.c Aromatic/amide H refined with riding coordinates: 
 N5(H5), N7(H7), N3(H3), C15(H15), C14(H14), C13(H13), C12(H12), C23(H23), 
 C22(H22), C21(H21), C20(H20), C7(H7A), C6(H6), C5(H5A), C4(H4), C30(H30), 
 C29(H29), C28(H28), C27(H27), C26(H26) 
;
_shelx_res_checksum              58560
_shelx_hkl_checksum              55593
_olex2_submission_special_instructions 'No special instructions were received'