Structural diversity of alkali-metal (Li, Na, K) alkyl zincates containing bidentate aminopyrrolyl ligands: from molecular complexes to coordination polymers.
Guo, Zhiqiang; Wang, Yakong; Cao, Wei; Chao, Jianbin; Wei, Xuehong; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2765–2769; doi:10.1039/c7dt00052a

data_7041884
_publ_section_title
;
 Structural diversity of alkali-metal (Li, Na, K) alkyl zincates
 containing bidentate aminopyrrolyl ligands: from molecular complexes to
 coordination polymers.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2765
_journal_page_last               2769
_journal_paper_doi               10.1039/c7dt00052a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C124 H216 K8 N16 O9 Zn8'
_chemical_formula_weight         2910.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-21 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.7556(8)
_cell_length_b                   14.6395(11)
_cell_length_c                   24.3304(18)
_cell_measurement_reflns_used    8150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.87
_cell_volume                     3831.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22661
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.6618
_exptl_absorpt_correction_T_min  0.6219
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6765
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+47.5070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                4911
_reflns_number_total             6765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00052a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7041881--7041884.cif.'
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               7041884