Diversity of metal-organic macrocycles assembled from carbazole based ligands with different lengths.
Yu, Hao; Wang, Jing; Guo, Xiangyang; Zhang, Rong; He, Cheng; Duan, Chunying; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4040–4044; doi:10.1039/c8dt00252e

data_7045603
_publ_section_title
;
 Diversity of metal-organic macrocycles assembled from carbazole based
 ligands with different lengths.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4040
_journal_page_last               4044
_journal_paper_doi               10.1039/c8dt00252e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         C31H25N7
_chemical_formula_sum            'C150 H155 Cl8 N37 Ni4 O38'
_chemical_formula_weight         3602.54
_chemical_name_systematic        Ni-LA2[44]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-02-05 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                98.467(2)
_cell_angle_beta                 100.413(2)
_cell_angle_gamma                109.069(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1353(10)
_cell_length_b                   17.5582(14)
_cell_length_c                   22.1641(18)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.30
_cell_volume                     4280.5(6)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.994
_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  0.1564
_diffrn_reflns_av_unetI/netI     0.3695
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            96890
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.123
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1866
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN/CH3OH'
_exptl_crystal_size_max          0.220
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_refine_diff_density_max         0.699
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.2513
_refine_ls_R_factor_gt           0.0898
_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=exp[1.0000(sin\q/\l)^2^)]/[\s^2^(Fo^2^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.2011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4715
_reflns_number_total             14988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00252e2.cif
_cod_data_source_block           NILA244
_cod_depositor_comments
'Adding full bibliography for 7045601--7045603.cif.'
_cod_database_code               7045603
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.939
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_shelx_res_checksum              20982