Cobalt(ii) fluorophosphate frameworks.
Armstrong, Jennifer A.; Williams, Edward R.; Weller, Mark T.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14180–14187; doi:10.1039/c2dt31734f

data_7020497
_publ_section_title
;
 Cobalt(ii) fluorophosphate frameworks.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14180
_journal_page_last               14187
_journal_paper_doi               10.1039/c2dt31734f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C4 H12 Co3 F6 N3 O8 P2'
_chemical_formula_weight         582.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-07-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.180(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.335(7)
_cell_length_b                   10.772(7)
_cell_length_c                   7.353(5)
_cell_measurement_reflns_used    1447
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     805.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
scan:
    Number of images: 105
               Slice: -88.0000 - 17.0000
         Image width: 1.0000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -70.0000
                 Phi: 135.0000
                 XTD: 45.0371
              2theta: -20.0790
scan:
    Number of images: 82
               Slice: -74.0000 - 8.0000
         Image width: 1.0000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -60.0000
                 Phi: 315.0000
                 XTD: 45.0371
              2theta: -20.0790
scan:
    Number of images: 45
               Slice: -110.0000 - -65.0000
         Image width: 1.0000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -15.0000
                 Phi: 270.0000
                 XTD: 45.0371
              2theta: -20.0790

;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.078682
_diffrn_orient_matrix_UB_12      -0.113586
_diffrn_orient_matrix_UB_13      0.000747
_diffrn_orient_matrix_UB_21      -0.012695
_diffrn_orient_matrix_UB_22      -0.009395
_diffrn_orient_matrix_UB_23      -0.091479
_diffrn_orient_matrix_UB_31      0.088326
_diffrn_orient_matrix_UB_32      0.039940
_diffrn_orient_matrix_UB_33      -0.016359
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_av_unetI/netI     0.128
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4344
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.8
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.358
_exptl_absorpt_correction_T_max  0.8501
_exptl_absorpt_correction_T_min  0.4324
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.642
_refine_diff_density_min         -4.986
_refine_diff_density_rms         0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1628
_refine_ls_R_factor_gt           0.1243
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1937P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3141
_refine_ls_wR_factor_ref         0.3545
_reflns_number_gt                1292
_reflns_number_total             1828
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31734f_3.cif
_cod_data_source_block           jco209_mk1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7020497