Topotactic desolvation and condensation reactions of 3D Zn<sub>3</sub>TiF<sub>7</sub>(H<sub>2</sub>O)<sub>2</sub>(taz)<sub>3</sub>·S (S = 3H<sub>2</sub>O or C<sub>2</sub>H<sub>5</sub>OH).
Albino, M.; Lhoste, J.; Body, M.; Legein, C.; Hémon-Ribaud, A; Maisonneuve, V.; Leblanc, M.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17758–17771; doi:10.1039/d0dt03391j

data_7705800
_publ_section_title
;
 Topotactic desolvation and condensation reactions of 3D
 Zn<sub>3</sub>TiF<sub>7</sub>(H<sub>2</sub>O)<sub>2</sub>(taz)<sub>3</sub>&#x00B7;S
 (S = 3H<sub>2</sub>O or C<sub>2</sub>H<sub>5</sub>OH).
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17758
_journal_page_last               17771
_journal_paper_doi               10.1039/d0dt03391j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C8 H16 F7 N9 O3 Ti Zn3'
_chemical_formula_weight         663.31
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-09-09 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.020(11)
_cell_length_b                   10.292(7)
_cell_length_c                   11.213(7)
_cell_measurement_reflns_used    298
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.7
_cell_volume                     1964(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25740
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.109
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.7785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                1886
_reflns_number_total             2560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt03391j2.cif
_cod_data_source_block           cis_Zn3TiF7(H2O)2(taz)3_EtOH
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705796--7705801.cif.
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_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7705800