A structural study of alkaline earth metal complexes of (dichloromethylene)bisphosphonic acid P-morpholinium- and P-pyrrolidinium-P′-methyl esters
Jokiniemi, Jonna; Peräniemi, Sirpa; Vepsäläinen, Jouko J.; Ahlgrén, Markku; CrystEngComm 10 (2008) 1011–; doi:10.1039/b802668h

data_7202026
_publ_section_title
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 A structural study of alkaline earth metal complexes of
 (dichloromethylene)bisphosphonic acid P-morpholinium- and
 P-pyrrolidinium-P&#x2032;-methyl esters
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1011
_journal_paper_doi               10.1039/b802668h
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C12 H29 Cl4 N2 O13.50 P4 Sr2'
_chemical_formula_sum            'C12 H29 Cl4 N2 O13.5 P4 Sr2'
_chemical_formula_weight         858.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.194(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1065(8)
_cell_length_b                   9.2205(4)
_cell_length_c                   28.5816(8)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.85
_cell_volume                     5816.8(4)
_computing_cell_refinement       Denzo
_computing_data_collection       collect
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Diamond v.3.0 (Crystal Impact GbR, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23619
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    4.317
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.820
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0200P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                4296
_reflns_number_total             5672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802668h.txt
_cod_data_source_block           Structure(3)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_formula_sum        'C12 H29 Cl4 N2 O13.50 P4 Sr2'
_cod_database_code               7202026