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_7041881
_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            'C60 H108 N8 Na4 O4 Zn4'
_chemical_formula_weight         1358.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-21 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1503(9)
_cell_length_b                   21.5759(9)
_cell_length_c                   17.4754(6)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.78
_cell_volume                     8287.2(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0511
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69166
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.780
_exptl_absorpt_coefficient_mu    1.204
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         14215
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1134P)^2^+4.1224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8845
_reflns_number_total             14215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00052a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7041881--7041884.cif.'
_cod_database_code               7041881
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.644
_shelx_estimated_absorpt_t_max   0.678
_shelx_res_checksum              58467