Structural diversity of alkylzinc complexes with pyrrole-based N,O-ligands: from molecular complexes to coordination polymers.
Wróbel, Zbigniew; Justyniak, Iwona; Dranka, Izabela; Lewiński, Janusz; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7240–7243; doi:10.1039/c6dt00674d

data_7039027
_publ_section_title
;
 Structural diversity of alkylzinc complexes with pyrrole-based
 N,O-ligands: from molecular complexes to coordination polymers.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7240
_journal_page_last               7243
_journal_paper_doi               10.1039/c6dt00674d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C54 H78 N6 O6 Zn6'
_chemical_formula_weight         1299.44
_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   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-03-29 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                64.145(2)
_cell_angle_beta                 68.888(2)
_cell_angle_gamma                86.131(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3230(3)
_cell_length_b                   12.2960(6)
_cell_length_c                   12.9120(5)
_cell_measurement_reflns_used    33461
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1500.55(11)
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'Diamond Version 3.i'
_computing_publication_material  'WinGX - Version 2014.1'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12899
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         2.150
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0640P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5499
_reflns_number_total             6821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00674d2.cif
_cod_data_source_block           shelx_comp4
_cod_depositor_comments
'Adding full bibliography for 7039025--7039027.cif.'
_cod_database_code               7039027
_shelxl_version_number           2014/6
_shelx_res_checksum              73327