Steam-assisted assemblies of {Ni6PW9}-based inorganic‒organic hybrid chains: synthesis, crystal structures and properties
Yin, Ying-Xue; Chen, Wei-Chao; Yao, Wei; Qin, Chao; Su, Zhong-Min; CrystEngComm 20 (2018) 7507–; doi:10.1039/C8CE01669K

data_7231713
_publ_section_title
;
 Steam-assisted assemblies of {Ni6PW9}-based inorganic--organic hybrid
 chains: synthesis, crystal structures and properties
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7507
_journal_paper_doi               10.1039/C8CE01669K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C12 H49 N6 Ni6 O50 P S W9'
_chemical_formula_weight         3147.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-14 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.280(4)
_cell_length_b                   19.351(6)
_cell_length_c                   23.254(7)
_cell_measurement_reflns_used    6478
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.6762
_cell_measurement_theta_min      2.2800
_cell_volume                     5976(3)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.1130
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32048
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.788
_diffrn_reflns_theta_max         24.788
_diffrn_reflns_theta_min         1.766
_exptl_absorpt_coefficient_mu    19.255
_exptl_absorpt_correction_T_max  0.171
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5712
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.344
_refine_diff_density_min         -2.662
_refine_diff_density_rms         0.387
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.025(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         10227
_refine_ls_number_restraints     1548
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0636P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1442
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8554
_reflns_number_total             10227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01669k2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231711--7231713.cif.
;
_cod_database_code               7231713
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.143
_shelx_estimated_absorpt_t_max   0.171
_shelx_res_checksum              29183
_shelx_fab_checksum              23824