The structural diversity of heterocycle-fused potassium cyclopentadienides
Nifant'ev, Ilya E.; Vinogradov, Alexander A.; Minyaev, Mikhail E.; Komarov, Pavel D.; Lyssenko, Konstantin A.; Birin, Kirill P.; Dyadchenko, Viktor P.; Ivchenko, Pavel V.; RSC Advances 9 (2019) 29195–; doi:10.1039/C9RA04587B

data_7234994
_publ_section_title
;
 The structural diversity of heterocycle-fused potassium
 cyclopentadienides
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              29195
_journal_paper_doi               10.1039/C9RA04587B
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C31 H36 K N O4'
_chemical_formula_sum            'C31 H36 K N O4'
_chemical_formula_weight         525.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-03 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                74.333(3)
_cell_angle_beta                 89.812(3)
_cell_angle_gamma                81.725(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4637(12)
_cell_length_b                   11.0911(15)
_cell_length_c                   13.9898(17)
_cell_measurement_reflns_used    4303
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.342
_cell_measurement_theta_min      2.264
_cell_volume                     1398.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX-II (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2015b) and Mercury (Macrae <i>et al.</i>,2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       '\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  0.0261
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16762
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.513
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         7402
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+1.0769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5136
_reflns_number_total             7402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra04587b3.cif
_cod_data_source_block           mol4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7234994
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              81025