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_7057237
_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            'C76 H54 N10 O2 Zn2'
_chemical_formula_weight         1270.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                90
_cell_angle_beta                 93.0870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6164(17)
_cell_length_b                   9.6459(5)
_cell_length_c                   33.206(3)
_cell_measurement_reflns_used    6591
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.31
_cell_volume                     6913.7(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.980
_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  0.0760
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            58115
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
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_diffrn_reflns_theta_max         30.063
_diffrn_reflns_theta_min         1.887
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2624
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_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0787
_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^)+(0.0928P)^2^+1.8416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8821
_reflns_number_total             19878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00335a2.cif
_cod_data_source_block           compound16cis
_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_original_cell_volume        6913.7(8)
_cod_database_code               7057237
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              31870
_shelx_fab_checksum              22962