Coordination polymers of alkali metal cyclosiloxazanides with one- and two-dimensional structures.
Jost, Maximilian; Richter, Roman-Malte; Balmer, Markus; Peters, Bertram; Dankert, Fabian; von Hänisch, Carsten; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5787–5790; doi:10.1039/d0dt01060j

data_1557844
_publ_section_title
;
 Coordination polymers of alkali metal cyclosiloxazanides with one- and
 two-dimensional structures.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5787
_journal_page_last               5790
_journal_paper_doi               10.1039/d0dt01060j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.13(C64 H192 N8 Na8 O8 Si32)'
_chemical_formula_sum            'C8 H24 N Na O Si4'
_chemical_formula_weight         285.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-30 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.3280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9603(2)
_cell_length_b                   15.1185(2)
_cell_length_c                   17.6321(3)
_cell_measurement_reflns_used    36895
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      76.416
_cell_measurement_theta_min      3.962
_cell_volume                     3239.67(9)
_computing_data_collection       'STOE X-AREA'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) and MS-Word'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36084
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         76.416
_diffrn_reflns_theta_min         3.962
_exptl_absorpt_coefficient_mu    3.514
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_correction_T_min  0.3672
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'X-Area LANA 1.68.2.0 (STOE, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       plank
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.058
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         6672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0160P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4501
_reflns_number_total             6672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01060j2.cif
_cod_data_source_block           cvh-na-n(si2me4)2o
_cod_depositor_comments
'Adding full bibliography for 1557842--1557846.cif.'
_cod_database_code               1557844
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.351
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C00H(H00A,H00B,H00C), C1(H1A,H1B,H1C),
 C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C),
  C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C),
 C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              67695
_olex2_submission_special_instructions 'No special instructions were received'