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_7041882
_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_moiety         'C35 H61 N6 Na2 Zn2'
_chemical_formula_sum            'C35 H61 N6 Na2 Zn2'
_chemical_formula_weight         742.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 95.578(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8441(5)
_cell_length_b                   17.0429(10)
_cell_length_c                   28.1718(17)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.80
_cell_volume                     4226.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29325
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7976
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.126
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     527
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+21.0786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                6376
_reflns_number_total             7434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00052a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7041881--7041884.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7041882