[Zn5(PO4)(HPO4)4(Hbpy)2(bpy)][H2PO4]·H2O: a novel inorganic‒organic metal-phosphate framework showing an unprecedented (3,4)-connected (4·62)6(4·62·103)2(64·102)2 topology and the coexistence of various phosphates
Xu, Wen-yuan; Tian, Xiao-zhao; Sun, Gong-ming; Song, Yu-mei; Huang, Hai-xiao; Zhu, Yan; Yuan, Zi-zun; Feng, Xue-feng; Luo, Ming-biao; Liu, Shu-juan; Luo, Feng; CrystEngComm 14 (2012) 5730–; doi:10.1039/c2ce25730k

data_7208575
_publ_section_title
;
 [Zn5(PO4)(HPO4)4(Hbpy)2(bpy)][H2PO4]&#x00B7;H2O: a novel
 inorganic--organic metal-phosphate framework showing an unprecedented
 (3,4)-connected (4&#x00B7;62)6(4&#x00B7;62&#x00B7;103)2(64&#x00B7;102)2
 topology and the coexistence of various phosphates
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5730
_journal_paper_doi               10.1039/c2ce25730k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C30 H31.5 N6 O26.5 P6 Zn5'
_chemical_formula_weight         1412.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.713(2)
_cell_angle_beta                 79.766(2)
_cell_angle_gamma                88.768(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0239(3)
_cell_length_b                   10.0797(3)
_cell_length_c                   23.5726(7)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.49
_cell_volume                     2289.82(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31247
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    2.891
_exptl_absorpt_correction_T_max  0.7229
_exptl_absorpt_correction_T_min  0.5560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1411
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.261
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         8033
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      27.483
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0166P)^2^+16.3239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                7431
_reflns_number_total             8033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25730k.txt
_cod_data_source_block           t2011080417_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H31.50 N6 O26.50 P6 Zn5'
_cod_database_code               7208575