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_7045602
_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            'C145 H138 Cl8 N37 Ni4 O34.5'
_chemical_formula_weight         3469.36
_chemical_name_systematic        Ni-LA2
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 96.0320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.4264(7)
_cell_length_b                   13.9708(2)
_cell_length_c                   33.5419(6)
_cell_measurement_reflns_used    6394
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.17
_cell_volume                     16043.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57872
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.613
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       SQUARE-SHAPED
_exptl_crystal_F_000             7164
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN/CH3OH'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2038
_refine_ls_number_reflns         28131
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1265P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15253
_reflns_number_total             28131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00252e2.cif
_cod_data_source_block           NILA222
_cod_depositor_comments
'Adding full bibliography for 7045601--7045603.cif.'
_cod_original_formula_sum        'C145 H138 Cl8 N37 Ni4 O34.50'
_cod_database_code               7045602
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.905
_shelxl_version_number           2014-3
_shelx_res_checksum              22887