Symmetrical and dissymmetrical 2,2′-bis-dipyrrin ligands and Zn(ii) binuclear helicates
Zhang, Fan; Baudron, Stéphane A.; Hosseini, Mir Wais; New Journal of Chemistry 42 (2018) 6997–; doi:10.1039/C8NJ00335A

data_7057238
_publ_section_title
;
 Symmetrical and dissymmetrical 2,2&#x2032;-bis-dipyrrin ligands and
 Zn(ii) binuclear helicates
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6997
_journal_paper_doi               10.1039/C8NJ00335A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C33 H26 N4 O2'
_chemical_formula_weight         510.58
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-18 deposited with the CCDC.
2018-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.177(3)
_cell_angle_beta                 90.378(3)
_cell_angle_gamma                98.712(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4764(5)
_cell_length_b                   9.8577(7)
_cell_length_c                   18.0856(12)
_cell_measurement_reflns_used    9456
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.31
_cell_volume                     1313.82(16)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.906
_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  0.0506
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34392
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.111
_diffrn_reflns_theta_min         2.096
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.100
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_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.786
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1771P)^2^+1.7932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3061
_refine_ls_wR_factor_ref         0.3286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4830
_reflns_number_total             7024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00335a2.cif
_cod_data_source_block           compound10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057234--7057238.cif.
;
_cod_database_code               7057238
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              64386