Synthesis and Characterization of a New Bisphosphonic Acid and Several Metal Hybrids Derivatives
M. Mar Gómez-Alcántara; Aurelio Cabeza; María Martínez-Lara; Miguel A. G. Aranda; Rafael Suau; Nattamai Bhuvanesh; Abraham Clearfield; Inorganic Chemistry 43 (2004) 5283–5293; doi:10.1021/ic049453l

data_4311828
_publ_section_title
;
 Synthesis and Characterization of a New Bisphosphonic Acid and Several
 Metal Hybrids Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5283
_journal_page_last               5293
_journal_paper_doi               10.1021/ic049453l
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H12 O7 P2'
_chemical_formula_weight         330.16
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.822(3)
_cell_length_b                   5.821(2)
_cell_length_c                   28.982(9)
_cell_measurement_reflns_used    247
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      40.76
_cell_measurement_theta_min      3.05
_cell_volume                     1319.6(8)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'multi-wire area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_sigmaI/netI    0.1583
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4888
_diffrn_reflns_theta_full        58.97
_diffrn_reflns_theta_max         58.97
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    3.326
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.8513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                380
_reflns_number_total             896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049453lrom20040428_052329.cif
_cod_data_source_block           P2O7C12H8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        1319.7(7)
_cod_database_code               4311828