#------------------------------------------------------------------------------
#$Date: 2015-11-18 05:49:11 +0200 (Wed, 18 Nov 2015) $
#$Revision: 170376 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/05/1540550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1540550
loop_
_publ_author_name
'Wood, Christopher'
'Ronson, Tanya'
'McConnell, Anna'
'Roberts, Derrick A.'
'Nitschke, Jonathan'
_publ_section_title
;
 Dual stimuli-induced formation of a μ-hydroxido bridged
 [Zn9L5(μ-OH)6]12+half-pipe
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C5SC03926F
_journal_year                    2015
_chemical_formula_moiety
'C180 H146 N30 O16 Zn9, 10(C2 F6 N O4 S2), 2(C10 H7 O3 S), C2 H3 N'
_chemical_formula_sum            'C222 H163 F60 N41 O62 S22 Zn9'
_chemical_formula_weight         6830.57
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-07-01 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.229(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8416(11)
_cell_length_b                   55.356(4)
_cell_length_c                   33.8750(19)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.211
_cell_measurement_theta_min      4.335
_cell_volume                     29706(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_laue_measured_fraction_full 0.988
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            141378
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        16.680
_diffrn_reflns_theta_max         16.681
_diffrn_reflns_theta_min         0.683
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.5451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             13760
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile, diethyl ether'
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.374
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2665
_refine_ls_number_reflns         17766
_refine_ls_number_restraints     6797
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.1996
_refine_ls_R_factor_gt           0.1869
_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/[σ²(Fo²)+(0.2000P)²+350.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4455
_refine_ls_wR_factor_ref         0.4548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14944
_reflns_number_total             17766
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc03926f2.cif
_cod_data_source_block           csw389_sq_d
_cod_database_code               1540550
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2014/6
