Synthesis and crystal structure of a series of incommensurately modulated composite oxohalide compounds.
Zimmermann, Iwan; Corgnet, Alexis; Johnsson, Mats; Lidin, Sven; Dalton transactions (Cambridge, England : 2003)  (2014) –; doi:10.1039/c4dt02084g

data_7036761
_publ_section_title
;
 Synthesis and crystal structure of a series of incommensurately modulated
 composite oxohalide compounds.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c4dt02084g
_journal_year                    2014
_chemical_formula_sum            'Cl4 O7.61 Sb4 Zn3.61'
_chemical_formula_weight         986.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_space_group_ssg_name            P21(\a0\g)0
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb (x+1/4,y,z)'
_symmetry_space_group_name_H-M   'P 1 21 1 (a-1/4,b,c)'
_cell_angle_alpha                90
_cell_angle_beta                 91.024(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0634(6)
_cell_length_b                   17.163(2)
_cell_length_c                   10.4699(13)
_cell_measurement_reflns_used    1865
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.56
_cell_measurement_theta_min      3.25
_cell_modulation_dimension       1
_cell_subsystems_number          2
_cell_volume                     730.06(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.88
_diffrn_measured_fraction_theta_max 0.71
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1486
_diffrn_reflns_av_sigmaI/netI    0.3211
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39655
_diffrn_reflns_theta_full        15.85
_diffrn_reflns_theta_max         33.64
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    13.86
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    4.4866
_exptl_crystal_F_000             882
_refine_diff_density_max         9.13
_refine_diff_density_min         -9.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.39
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_number_constraints    9
_refine_ls_number_parameters     362
_refine_ls_number_reflns         22220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3403
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.0480
_refine_ls_shift/su_mean         0.0091
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                3537
_reflns_number_total             22220
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c4dt02084g5.cif
_cod_data_source_block           I
_cod_database_code               7036761