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_4340784
_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         'C68 H84 N4 O16 P4 Zn4'
_chemical_formula_sum            'C68 H84 N4 O16 P4 Zn4'
_chemical_formula_weight         1598.75
_chemical_name_systematic
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 ? 
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_cell_angle_gamma                90.00
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_cell_length_a                   27.663(4)
_cell_length_b                   49.6105(15)
_cell_length_c                   27.879(10)
_cell_measurement_reflns_used    22220
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.0663
_cell_measurement_theta_min      3.6523
_cell_volume                     38260(15)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_sigmaI/netI    0.1606
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
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_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             13248
_exptl_crystal_size_max          0.3
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_refine_diff_density_max         0.756
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_refine_ls_abs_structure_Flack   0.488(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     904
_refine_ls_number_reflns         17159
_refine_ls_number_restraints     607
_refine_ls_restrained_S_all      0.764
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                8144
_reflns_number_total             17159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500810d_si_002.cif
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_cod_depositor_comments
'Adding full bibliography for 4340781--4340786.cif.'
_cod_database_code               4340784