Ab initio chemical synthesis of designer metal phosphate frameworks at ambient conditions.
Kalita, Alok Ch; Gogoi, Nayanmoni; Jangir, Ritambhara; Kuppuswamy, Subramaniam; Walawalkar, Mrinalini G.; Murugavel, Ramaswamy; Inorganic chemistry 53 (2014) 8959–8969; doi:10.1021/ic500810d

data_4340782
_publ_section_title
;
 Ab initio chemical synthesis of designer metal phosphate frameworks at
 ambient conditions.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8959
_journal_page_last               8969
_journal_paper_doi               10.1021/ic500810d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
C130 H172 N6 O34 P8 S2 Zn8, 2(C2 H6 O S)
;
_chemical_formula_sum            'C134 H184 N6 O36 P8 S4 Zn8'
_chemical_formula_weight         3353.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.082(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.846(3)
_cell_length_b                   25.339(4)
_cell_length_c                   17.390(3)
_cell_measurement_reflns_used    2768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.123
_cell_measurement_theta_min      2.582
_cell_volume                     8120(2)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23884
_diffrn_reflns_theta_full        23.61
_diffrn_reflns_theta_max         23.61
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysalisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         2.167
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1806
_refine_ls_number_reflns         12572
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+43.4115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                10729
_reflns_number_total             12572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500810d_si_002.cif
_cod_data_source_block           2_mur118as
_cod_depositor_comments
'Adding full bibliography for 4340781--4340786.cif.'
_cod_original_cell_volume        8121(2)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4340782